HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=97",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=95",
"results": [
{
"id": "mp-1247845",
"created_at": "2022-09-04T14:41:54.654657Z",
"structure_string": "Al10 O15\n1.0\n2.512055 0.000508 1.445994\n0.837831 2.368219 1.445994\n-4.734383 -3.347716 51.565606\nAl O\n10 15\ndirect\n0.796092 0.796092 0.240777 Al\n0.217982 0.217982 0.356410 Al\n0.701053 0.701053 0.526573 Al\n0.584537 0.584537 0.616406 Al\n0.616705 0.616705 0.676764 Al\n0.547881 0.547881 0.756903 Al\n0.477846 0.477846 0.837687 Al\n0.510506 0.510506 0.898013 Al\n0.397782 0.397782 0.990155 Al\n0.406638 0.406638 0.052251 Al\n0.876510 0.876510 0.021312 O\n0.000993 0.000993 0.066489 O\n0.962578 0.962578 0.140820 O\n0.989373 0.989373 0.202234 O\n0.058064 0.058064 0.255152 O\n0.024850 0.024850 0.395082 O\n0.956271 0.956271 0.341995 O\n0.889863 0.889863 0.488207 O\n0.958156 0.958156 0.541898 O\n0.987658 0.987658 0.602389 O\n0.206608 0.206608 0.692175 O\n0.096091 0.096091 0.647456 O\n0.995672 0.995672 0.867545 O\n0.885784 0.885784 0.822705 O\n0.104506 0.104506 0.912606 O\n",
"nsites": 25,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.557096237184478,
"density_atomic": 0.07551491068666658,
"volume": 331.0604458466793,
"volume_molar": 7.974770419828239,
"formula_full": "Al10 O15",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -169.99371382,
"energy_per_atom": -6.799748552800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.68871382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9193705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.691000Z",
"spacegroup": 8
},
{
"id": "mp-1182893",
"created_at": "2022-09-04T14:48:20.845119Z",
"structure_string": "Al10 O16\n1.0\n2.802596 -4.854239 0.000000\n2.802596 4.854239 0.000000\n0.000000 0.000000 8.971693\nAl O\n10 16\ndirect\n0.838393 0.161607 0.869132 Al\n0.838393 0.676786 0.869132 Al\n0.323214 0.161607 0.869132 Al\n0.161607 0.838393 0.369132 Al\n0.161607 0.323214 0.369132 Al\n0.676786 0.838393 0.369132 Al\n0.333333 0.666667 0.648246 Al\n0.666667 0.333333 0.148246 Al\n0.666667 0.333333 0.557066 Al\n0.333333 0.666667 0.057066 Al\n0.000000 0.000000 0.471032 O\n0.000000 0.000000 0.971032 O\n0.487386 0.512614 0.499628 O\n0.487386 0.974771 0.499628 O\n0.025229 0.512614 0.499628 O\n0.512614 0.487386 0.999628 O\n0.512614 0.025229 0.999628 O\n0.974771 0.487386 0.999628 O\n0.659809 0.829904 0.758455 O\n0.170096 0.829904 0.758455 O\n0.170096 0.340191 0.758455 O\n0.340191 0.170096 0.258455 O\n0.829904 0.170096 0.258455 O\n0.829904 0.659809 0.258455 O\n0.666667 0.333333 0.760062 O\n0.333333 0.666667 0.260062 O\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.576748514629643,
"density_atomic": 0.10650924230553663,
"volume": 244.1102709698692,
"volume_molar": 5.654101587470361,
"formula_full": "Al10 O16",
"formula_reduced": "Al5O8",
"formula_anonymous": "A5B8",
"energy": -200.64213028,
"energy_per_atom": -7.717005010769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.65013028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0061308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.417000Z",
"spacegroup": 186
},
{
"id": "mp-558056",
"created_at": "2022-09-04T14:42:43.601879Z",
"structure_string": "Al10 P10 O40\n1.0\n8.592178 0.000000 0.000000\n0.000000 9.904344 0.000000\n0.000000 4.904555 13.213726\nAl P O\n10 10 40\ndirect\n0.361106 0.566854 0.875791 Al\n0.364194 0.724492 0.555387 Al\n0.361753 0.163475 0.269545 Al\n0.861753 0.836525 0.730455 Al\n0.366328 0.581446 0.268968 Al\n0.866328 0.418554 0.731032 Al\n0.864194 0.275508 0.444613 Al\n0.862766 0.837227 0.341231 Al\n0.861106 0.433146 0.124209 Al\n0.362766 0.162773 0.658769 Al\n0.983442 0.555068 0.892286 P\n0.990796 0.709880 0.569010 P\n0.491589 0.854864 0.710827 P\n0.987506 0.571169 0.279902 P\n0.991589 0.145136 0.289173 P\n0.483442 0.444932 0.107714 P\n0.989179 0.151063 0.677939 P\n0.489179 0.848937 0.322061 P\n0.490796 0.290120 0.430990 P\n0.487506 0.428831 0.720098 P\n0.442618 0.512177 0.995709 O\n0.420388 0.292716 0.708395 O\n0.659528 0.420869 0.119142 O\n0.927524 0.556462 0.620898 O\n0.942618 0.487823 0.004291 O\n0.898641 0.701014 0.847636 O\n0.166122 0.168099 0.302185 O\n0.944138 0.255514 0.732108 O\n0.444138 0.744486 0.267892 O\n0.903293 0.152342 0.382849 O\n0.913454 0.552958 0.185704 O\n0.427524 0.443538 0.379102 O\n0.664042 0.298256 0.455138 O\n0.932997 0.451900 0.837925 O\n0.437450 0.788990 0.433129 O\n0.163961 0.587585 0.265980 O\n0.398987 0.218810 0.528762 O\n0.473686 0.200202 0.361861 O\n0.666122 0.831901 0.697815 O\n0.973686 0.799798 0.638139 O\n0.403293 0.847658 0.617151 O\n0.432445 0.738592 0.807556 O\n0.909343 0.006101 0.733440 O\n0.932445 0.261408 0.192444 O\n0.413454 0.447042 0.814296 O\n0.409343 0.993899 0.266560 O\n0.665463 0.871679 0.317248 O\n0.898987 0.781190 0.471238 O\n0.465757 0.003243 0.719893 O\n0.920388 0.707284 0.291605 O\n0.965757 0.996757 0.280107 O\n0.165463 0.128321 0.682752 O\n0.937450 0.211010 0.566871 O\n0.432997 0.548100 0.162075 O\n0.951504 0.440018 0.375218 O\n0.451504 0.559982 0.624782 O\n0.663961 0.412415 0.734020 O\n0.164042 0.701744 0.544862 O\n0.159528 0.579131 0.880858 O\n0.398641 0.298986 0.152364 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.8008890326745108,
"density_atomic": 0.053357684146730415,
"volume": 1124.4865844440253,
"volume_molar": 11.286360823755912,
"formula_full": "Al10 P10 O40",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -476.11543718,
"energy_per_atom": -7.935257286333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.63543718,
"band_gap": 5.2769,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.179000Z",
"spacegroup": 4
},
{
"id": "mp-557842",
"created_at": "2022-09-04T14:39:09.767209Z",
"structure_string": "Al10 P10 O40\n1.0\n-4.354373 6.936208 9.580860\n4.354373 -6.936208 9.580860\n4.354373 6.936208 -9.580860\nAl P O\n10 10 40\ndirect\n0.945223 0.204595 0.357147 Al\n0.652552 0.911924 0.357147 Al\n0.821313 0.772206 0.665712 Al\n0.347448 0.704595 0.259372 Al\n0.107815 0.059414 0.667229 Al\n0.178687 0.844399 0.950893 Al\n0.393506 0.344399 0.665712 Al\n0.892185 0.559414 0.951599 Al\n0.606494 0.272206 0.950893 Al\n0.054777 0.411924 0.259372 Al\n0.390562 0.719289 0.037893 P\n0.344942 0.078030 0.633593 P\n0.114035 0.433960 0.047995 P\n0.818604 0.147331 0.037893 P\n0.055563 0.788651 0.633593 P\n0.655058 0.288651 0.733088 P\n0.944437 0.578030 0.733088 P\n0.609438 0.647331 0.328727 P\n0.181396 0.219289 0.328727 P\n0.885965 0.933960 0.319925 P\n0.911635 0.277569 0.110175 O\n0.896663 0.054023 0.320900 O\n0.890134 0.758685 0.148819 O\n0.332908 0.198023 0.629128 O\n0.332606 0.698540 0.110175 O\n0.305596 0.299675 0.483227 O\n0.011704 0.499425 0.011129 O\n0.819746 0.969405 0.866005 O\n0.694404 0.177631 0.994079 O\n0.538863 0.331845 0.684755 O\n0.949442 0.404472 0.560462 O\n0.988296 0.999425 0.487721 O\n0.766877 0.924237 0.320900 O\n0.109866 0.258685 0.868552 O\n0.667394 0.777569 0.365934 O\n0.683552 0.677631 0.483227 O\n0.233123 0.554023 0.157360 O\n0.050558 0.611020 0.455030 O\n0.180254 0.046259 0.149659 O\n0.240358 0.062811 0.656678 O\n0.655991 0.111020 0.560462 O\n0.906133 0.562811 0.822453 O\n0.603400 0.469405 0.149659 O\n0.667092 0.296220 0.865115 O\n0.845701 0.163624 0.180226 O\n0.516602 0.834525 0.180226 O\n0.093867 0.916320 0.656678 O\n0.483398 0.663624 0.317923 O\n0.147090 0.831845 0.792982 O\n0.316448 0.799675 0.994079 O\n0.103337 0.424237 0.157360 O\n0.931105 0.796220 0.629128 O\n0.759642 0.416320 0.822453 O\n0.344009 0.904472 0.455030 O\n0.461137 0.145892 0.792982 O\n0.396600 0.546259 0.866005 O\n0.068895 0.698023 0.865115 O\n0.852910 0.645892 0.684755 O\n0.154299 0.334525 0.317923 O\n0.088365 0.198540 0.365934 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.7495606804587513,
"density_atomic": 0.051836900824932246,
"volume": 1157.47660537494,
"volume_molar": 11.61747840662477,
"formula_full": "Al10 P10 O40",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -476.07558701,
"energy_per_atom": -7.934593116833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.59558701,
"band_gap": 5.4534,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.632000Z",
"spacegroup": 46
},
{
"id": "mp-1247851",
"created_at": "2022-09-04T14:41:51.920942Z",
"structure_string": "Al10 Si2 O19\n1.0\n2.950360 0.000000 0.000000\n0.000000 7.485067 0.019683\n0.000000 0.012142 16.049823\nAl Si O\n10 2 19\ndirect\n0.000000 0.010677 0.005519 Al\n0.000000 0.986294 0.497690 Al\n0.500000 0.348758 0.914134 Al\n0.500000 0.253673 0.360682 Al\n0.500000 0.648602 0.070644 Al\n0.500000 0.769221 0.650473 Al\n0.500000 0.747145 0.889139 Al\n0.500000 0.839387 0.338785 Al\n0.000000 0.519294 0.236572 Al\n0.000000 0.481574 0.754324 Al\n0.500000 0.146131 0.185721 Si\n0.500000 0.154657 0.656548 Si\n0.000000 0.597015 0.125243 O\n0.000000 0.872560 0.906737 O\n0.500000 0.358405 0.202541 O\n0.500000 0.660574 0.268317 O\n0.500000 0.124302 0.450312 O\n0.500000 0.340371 0.709729 O\n0.500000 0.878506 0.049301 O\n0.500000 0.056932 0.280788 O\n0.500000 0.971999 0.709030 O\n0.500000 0.168345 0.985908 O\n0.500000 0.562458 0.967154 O\n0.500000 0.615269 0.799002 O\n0.500000 0.870992 0.548007 O\n0.000000 0.097205 0.141338 O\n0.000000 0.163498 0.599908 O\n0.000000 0.373702 0.339627 O\n0.000000 0.843174 0.396624 O\n0.000000 0.340084 0.854902 O\n0.000000 0.641197 0.661902 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.951428836435796,
"density_atomic": 0.08746244362323487,
"volume": 354.437844585498,
"volume_molar": 6.885401905693138,
"formula_full": "Al10 Si2 O19",
"formula_reduced": "Al10Si2O19",
"formula_anonymous": "A2B10C19",
"energy": -245.61796293,
"energy_per_atom": -7.923160094516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.56496293,
"band_gap": 3.5785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.069000Z",
"spacegroup": 6
},
{
"id": "mp-1247887",
"created_at": "2022-09-04T14:46:11.672712Z",
"structure_string": "Al10 Si2 O19\n1.0\n2.938959 0.000000 0.000000\n0.000000 7.555921 -0.023092\n0.000000 -0.146439 15.974214\nAl Si O\n10 2 19\ndirect\n0.000000 0.963657 0.995354 Al\n0.500000 0.239618 0.114037 Al\n0.500000 0.341515 0.415080 Al\n0.500000 0.644029 0.095364 Al\n0.500000 0.831722 0.830605 Al\n0.500000 0.644403 0.577691 Al\n0.500000 0.735343 0.396526 Al\n0.000000 0.488425 0.255983 Al\n0.000000 0.009138 0.510124 Al\n0.000000 0.494209 0.741770 Al\n0.500000 0.333700 0.936931 Si\n0.500000 0.129593 0.681465 Si\n0.000000 0.860750 0.413636 O\n0.000000 0.851021 0.890247 O\n0.500000 0.978903 0.748748 O\n0.500000 0.358782 0.205863 O\n0.500000 0.328347 0.725360 O\n0.500000 0.428685 0.031474 O\n0.500000 0.620245 0.301532 O\n0.500000 0.553064 0.473668 O\n0.500000 0.617686 0.784291 O\n0.500000 0.155821 0.481627 O\n0.500000 0.832830 0.032372 O\n0.500000 0.122010 0.951842 O\n0.500000 0.873428 0.557238 O\n0.000000 0.121584 0.091376 O\n0.000000 0.129536 0.627944 O\n0.000000 0.341990 0.354788 O\n0.000000 0.631589 0.152543 O\n0.000000 0.384638 0.890300 O\n0.000000 0.580143 0.633070 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.9490635834660752,
"density_atomic": 0.08739235187581913,
"volume": 354.7221162333484,
"volume_molar": 6.89092424078163,
"formula_full": "Al10 Si2 O19",
"formula_reduced": "Al10Si2O19",
"formula_anonymous": "A2B10C19",
"energy": -245.97729633,
"energy_per_atom": -7.934751494516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.92429633,
"band_gap": 3.7364000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.047000Z",
"spacegroup": 6
},
{
"id": "mp-30337",
"created_at": "2022-09-04T14:40:58.223076Z",
"structure_string": "Al10 W2\n1.0\n2.457687 -4.256839 0.000000\n2.457687 4.256839 0.000000\n0.000000 0.000000 8.875329\nAl W\n10 2\ndirect\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.337519 0.337519 0.000000 Al\n0.000000 0.337519 0.500000 Al\n0.337519 0.000000 0.500000 Al\n0.662481 0.000000 0.000000 Al\n0.000000 0.662481 0.000000 Al\n0.662481 0.662481 0.500000 Al\n0.333333 0.666667 0.250000 W\n0.666667 0.333333 0.750000 W\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Al",
"W"
],
"chemical_system": "Al-W",
"density": 5.7003023224785085,
"density_atomic": 0.06461792268855765,
"volume": 185.70699119866512,
"volume_molar": 9.319613675953688,
"formula_full": "Al10 W2",
"formula_reduced": "Al5W",
"formula_anonymous": "AB5",
"energy": -65.30122064,
"energy_per_atom": -5.441768386666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.30122064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.081000Z",
"spacegroup": 182
},
{
"id": "mp-760795",
"created_at": "2022-09-04T14:46:04.571891Z",
"structure_string": "Al10 Zn1 O16\n1.0\n9.272831 -2.857774 0.000000\n9.272831 2.857774 0.000000\n8.392099 0.000000 4.870825\nAl Zn O\n10 1 16\ndirect\n0.501646 0.501646 0.501646 Al\n0.307746 0.307746 0.307746 Al\n0.249738 0.755342 0.755342 Al\n0.755342 0.249738 0.755342 Al\n0.240569 0.755884 0.240569 Al\n0.811108 0.811108 0.811108 Al\n0.240569 0.240569 0.755884 Al\n0.755342 0.755342 0.249738 Al\n0.755884 0.240569 0.240569 Al\n0.690289 0.690289 0.690289 Al\n0.189804 0.189804 0.189804 Zn\n0.399644 0.399644 0.836027 O\n0.399644 0.836027 0.399644 O\n0.376757 0.376757 0.376757 O\n0.117595 0.622998 0.117595 O\n0.877714 0.877714 0.877714 O\n0.117595 0.117595 0.622998 O\n0.149237 0.611506 0.611506 O\n0.622998 0.117595 0.117595 O\n0.836027 0.399644 0.399644 O\n0.879485 0.879485 0.381427 O\n0.381427 0.879485 0.879485 O\n0.879485 0.381427 0.879485 O\n0.624594 0.624594 0.624594 O\n0.116741 0.116741 0.116741 O\n0.611506 0.149237 0.611506 O\n0.611506 0.611506 0.149237 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Al",
"Zn",
"O"
],
"chemical_system": "Al-O-Zn",
"density": 3.8029589448040313,
"density_atomic": 0.10459020558167924,
"volume": 258.1503674253176,
"volume_molar": 5.757843888448079,
"formula_full": "Al10 Zn1 O16",
"formula_reduced": "Al10ZnO16",
"formula_anonymous": "AB10C16",
"energy": -206.99651668,
"energy_per_atom": -7.666537654814816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.00451668,
"band_gap": 4.2410000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.830000Z",
"spacegroup": 160
},
{
"id": "mp-645302",
"created_at": "2022-09-04T14:39:05.676173Z",
"structure_string": "Al112 Co40 Si16\n1.0\n7.366595 0.000000 0.000000\n0.000000 13.948032 0.000000\n0.000000 0.000000 23.170396\nAl Co Si\n112 40 16\ndirect\n0.491061 0.345542 0.840247 Al\n0.031338 0.038008 0.659619 Al\n0.273213 0.933378 0.581482 Al\n0.293275 0.392579 0.083064 Al\n0.968662 0.961992 0.159619 Al\n0.903975 0.763255 0.079233 Al\n0.991061 0.154458 0.159753 Al\n0.773213 0.566622 0.081482 Al\n0.187880 0.558860 0.151621 Al\n0.226787 0.433378 0.581482 Al\n0.687880 0.941140 0.848379 Al\n0.508939 0.654458 0.340247 Al\n0.773213 0.566622 0.418518 Al\n0.991061 0.154458 0.340247 Al\n0.812120 0.441140 0.651621 Al\n0.234034 0.694685 0.250000 Al\n0.910810 0.203394 0.475552 Al\n0.255207 0.711357 0.072059 Al\n0.589190 0.703394 0.475552 Al\n0.626068 0.964283 0.529982 Al\n0.744792 0.288643 0.927941 Al\n0.100962 0.618339 0.918942 Al\n0.206725 0.892579 0.416936 Al\n0.968662 0.961992 0.340381 Al\n0.261026 0.676931 0.688478 Al\n0.738974 0.323069 0.188478 Al\n0.187880 0.558860 0.348379 Al\n0.738974 0.323069 0.311522 Al\n0.126068 0.535717 0.470018 Al\n0.265966 0.194685 0.250000 Al\n0.261026 0.676931 0.811522 Al\n0.255207 0.711357 0.427941 Al\n0.100962 0.618339 0.581058 Al\n0.744792 0.288643 0.572059 Al\n0.706725 0.607421 0.916936 Al\n0.626068 0.964283 0.970018 Al\n0.607245 0.153713 0.186364 Al\n0.293275 0.392579 0.416936 Al\n0.812120 0.441140 0.848379 Al\n0.508939 0.654458 0.159753 Al\n0.089191 0.796606 0.975552 Al\n0.726787 0.066622 0.081482 Al\n0.206725 0.892579 0.083064 Al\n0.687880 0.941140 0.651621 Al\n0.600962 0.881661 0.418942 Al\n0.226787 0.433378 0.918518 Al\n0.531338 0.461992 0.340381 Al\n0.244792 0.211357 0.072059 Al\n0.107245 0.346287 0.686364 Al\n0.793275 0.107421 0.583064 Al\n0.093045 0.339265 0.185817 Al\n0.919603 0.505415 0.750000 Al\n0.244792 0.211357 0.427941 Al\n0.373932 0.035717 0.470018 Al\n0.080397 0.494585 0.250000 Al\n0.273213 0.933378 0.918518 Al\n0.593045 0.160735 0.814183 Al\n0.903975 0.763255 0.420767 Al\n0.892755 0.653713 0.186364 Al\n0.126068 0.535717 0.029982 Al\n0.468662 0.538008 0.659619 Al\n0.410809 0.296606 0.975552 Al\n0.312120 0.058860 0.348379 Al\n0.873932 0.464283 0.970018 Al\n0.531338 0.461992 0.159619 Al\n0.107245 0.346287 0.813636 Al\n0.419603 0.994585 0.250000 Al\n0.093045 0.339265 0.314183 Al\n0.761026 0.823069 0.188478 Al\n0.403975 0.736745 0.579233 Al\n0.580397 0.005415 0.750000 Al\n0.706725 0.607421 0.583064 Al\n0.589190 0.703394 0.024448 Al\n0.596025 0.263255 0.079233 Al\n0.755208 0.788643 0.572059 Al\n0.096025 0.236745 0.920767 Al\n0.399038 0.118339 0.918942 Al\n0.392755 0.846287 0.813636 Al\n0.600962 0.881661 0.081058 Al\n0.238974 0.176931 0.811522 Al\n0.238974 0.176931 0.688478 Al\n0.596025 0.263255 0.420767 Al\n0.607245 0.153713 0.313636 Al\n0.008939 0.845542 0.840247 Al\n0.406955 0.839265 0.185817 Al\n0.899038 0.381661 0.081058 Al\n0.399038 0.118339 0.581058 Al\n0.096025 0.236745 0.579233 Al\n0.765966 0.305315 0.750000 Al\n0.761026 0.823069 0.311522 Al\n0.089191 0.796606 0.524448 Al\n0.793275 0.107421 0.916936 Al\n0.755208 0.788643 0.927941 Al\n0.403975 0.736745 0.920767 Al\n0.726787 0.066622 0.418518 Al\n0.008939 0.845542 0.659753 Al\n0.392755 0.846287 0.686364 Al\n0.899038 0.381661 0.418942 Al\n0.406955 0.839265 0.314183 Al\n0.910810 0.203394 0.024448 Al\n0.031338 0.038008 0.840381 Al\n0.312120 0.058860 0.151621 Al\n0.491061 0.345542 0.659753 Al\n0.873932 0.464283 0.529982 Al\n0.410809 0.296606 0.524448 Al\n0.468662 0.538008 0.840381 Al\n0.734034 0.805315 0.750000 Al\n0.892755 0.653713 0.313636 Al\n0.906955 0.660735 0.685817 Al\n0.373932 0.035717 0.029982 Al\n0.906955 0.660735 0.814183 Al\n0.593045 0.160735 0.685817 Al\n0.919668 0.939647 0.924091 Co\n0.901746 0.654333 0.502743 Co\n0.900338 0.212451 0.662677 Co\n0.598254 0.154333 0.502743 Co\n0.401746 0.845667 0.497257 Co\n0.383500 0.018962 0.832916 Co\n0.400338 0.287549 0.162677 Co\n0.580332 0.439647 0.575909 Co\n0.401746 0.845667 0.002743 Co\n0.580332 0.439647 0.924091 Co\n0.904154 0.953935 0.750000 Co\n0.383500 0.018962 0.667084 Co\n0.618063 0.705484 0.250000 Co\n0.901746 0.654333 0.997257 Co\n0.598254 0.154333 0.997257 Co\n0.900338 0.212451 0.837323 Co\n0.098254 0.345667 0.497257 Co\n0.881937 0.205484 0.250000 Co\n0.080332 0.060353 0.424091 Co\n0.381937 0.294516 0.750000 Co\n0.419668 0.560353 0.075909 Co\n0.080332 0.060353 0.075909 Co\n0.595846 0.453935 0.750000 Co\n0.616500 0.981038 0.332916 Co\n0.599662 0.712451 0.662677 Co\n0.095846 0.046065 0.250000 Co\n0.400338 0.287549 0.337323 Co\n0.919668 0.939647 0.575909 Co\n0.116500 0.518962 0.667084 Co\n0.883500 0.481038 0.167084 Co\n0.098254 0.345667 0.002743 Co\n0.116500 0.518962 0.832916 Co\n0.883500 0.481038 0.332916 Co\n0.599662 0.712451 0.837323 Co\n0.616500 0.981038 0.167084 Co\n0.419668 0.560353 0.424091 Co\n0.099662 0.787549 0.162677 Co\n0.404154 0.546065 0.250000 Co\n0.099662 0.787549 0.337323 Co\n0.118063 0.794516 0.750000 Co\n0.414279 0.562988 0.972099 Si\n0.414279 0.562988 0.527901 Si\n0.382538 0.375962 0.250000 Si\n0.786765 0.031321 0.250000 Si\n0.117462 0.875962 0.250000 Si\n0.286765 0.468679 0.750000 Si\n0.713235 0.531321 0.250000 Si\n0.085721 0.062988 0.972099 Si\n0.585721 0.437012 0.472099 Si\n0.617462 0.624038 0.750000 Si\n0.914279 0.937012 0.027901 Si\n0.585721 0.437012 0.027901 Si\n0.882538 0.124038 0.750000 Si\n0.213235 0.968679 0.750000 Si\n0.914279 0.937012 0.472099 Si\n0.085721 0.062988 0.527901 Si\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Al",
"Co",
"Si"
],
"chemical_system": "Al-Co-Si",
"density": 4.065390422018726,
"density_atomic": 0.07056609685727719,
"volume": 2380.7466684715023,
"volume_molar": 8.53404259014074,
"formula_full": "Al112 Co40 Si16",
"formula_reduced": "Al14Co5Si2",
"formula_anonymous": "A2B5C14",
"energy": -855.5935326,
"energy_per_atom": -5.092818646428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -856.7295326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.469000Z",
"spacegroup": 62
},
{
"id": "mp-1215162",
"created_at": "2022-09-04T14:45:38.495913Z",
"structure_string": "Al119 Cr16 Fe13\n1.0\n0.000000 -12.205002 0.000000\n0.042933 -0.000000 12.539044\n-14.961305 6.102501 -6.321495\nAl Cr Fe\n119 16 13\ndirect\n0.940602 0.453269 0.881203 Al\n0.292848 0.541100 0.215940 Al\n0.923092 0.541100 0.215940 Al\n0.939268 0.680007 0.878536 Al\n0.590417 0.594703 0.180834 Al\n0.292819 0.724790 0.585638 Al\n0.380662 0.012458 0.389604 Al\n0.008943 0.012458 0.389604 Al\n0.800218 0.249229 0.850381 Al\n0.050163 0.249229 0.850381 Al\n0.689376 0.629601 0.764653 Al\n0.075277 0.629601 0.764653 Al\n0.505631 0.025711 0.011261 Al\n0.527788 0.841531 0.622338 Al\n0.094550 0.841531 0.622338 Al\n0.731219 0.360589 0.462439 Al\n0.295693 0.926407 0.207380 Al\n0.911687 0.926407 0.207380 Al\n0.499634 0.442899 0.644477 Al\n0.144844 0.442899 0.644477 Al\n0.558286 0.693657 0.884251 Al\n0.325965 0.693657 0.884251 Al\n0.997478 0.247955 0.994956 Al\n0.793044 0.101173 0.942693 Al\n0.149649 0.101173 0.942693 Al\n0.536458 0.594601 0.325382 Al\n0.788924 0.594601 0.325382 Al\n0.549494 0.985548 0.322458 Al\n0.772963 0.985548 0.322458 Al\n0.664919 0.301619 0.960060 Al\n0.295142 0.301619 0.960060 Al\n0.494605 0.001825 0.554599 Al\n0.059994 0.001825 0.554599 Al\n0.262716 0.770613 0.295131 Al\n0.032415 0.770613 0.295131 Al\n0.129391 0.459813 0.032033 Al\n0.902641 0.459813 0.032033 Al\n0.774944 0.595582 0.939210 Al\n0.164265 0.595582 0.939210 Al\n0.724200 0.754083 0.448400 Al\n0.370963 0.910852 0.741926 Al\n0.815378 0.858175 0.854255 Al\n0.038877 0.858175 0.854255 Al\n0.082330 0.209412 0.164660 Al\n0.459103 0.384832 0.144956 Al\n0.685854 0.384832 0.144956 Al\n0.555437 0.072028 0.881833 Al\n0.326395 0.072028 0.881833 Al\n0.082899 0.818582 0.165799 Al\n0.505760 0.634823 0.011519 Al\n0.693537 0.404990 0.772135 Al\n0.078598 0.404990 0.772135 Al\n0.861438 0.883780 0.722876 Al\n0.677926 0.920061 0.970422 Al\n0.292495 0.920061 0.970422 Al\n0.217180 0.931706 0.434360 Al\n0.682811 0.546625 0.590078 Al\n0.907267 0.546625 0.590078 Al\n0.510615 0.444948 0.407961 Al\n0.897346 0.444948 0.407961 Al\n0.374970 0.491603 0.749940 Al\n0.578700 0.828389 0.786726 Al\n0.208026 0.828389 0.786726 Al\n0.237153 0.063084 0.112161 Al\n0.875007 0.063084 0.112161 Al\n0.425343 0.250208 0.237364 Al\n0.812021 0.250208 0.237364 Al\n0.480664 0.085289 0.725078 Al\n0.244413 0.085289 0.725078 Al\n0.082469 0.610161 0.164938 Al\n0.333649 0.551577 0.444896 Al\n0.111247 0.551577 0.444896 Al\n0.649324 0.166744 0.298647 Al\n0.437952 0.742977 0.233321 Al\n0.795370 0.742977 0.233321 Al\n0.126996 0.825412 0.027211 Al\n0.900215 0.825412 0.027211 Al\n0.679462 0.307108 0.589380 Al\n0.909919 0.307108 0.589380 Al\n0.465311 0.209744 0.554563 Al\n0.089252 0.209744 0.554563 Al\n0.349269 0.352635 0.468741 Al\n0.119472 0.352635 0.468741 Al\n0.350916 0.781575 0.064461 Al\n0.713545 0.781575 0.064461 Al\n0.511419 0.220500 0.409130 Al\n0.897711 0.220500 0.409130 Al\n0.647889 0.393084 0.295778 Al\n0.727661 0.959999 0.455323 Al\n0.505831 0.234433 0.011662 Al\n0.295608 0.114407 0.591217 Al\n0.862320 0.090428 0.724641 Al\n0.369091 0.692353 0.738181 Al\n0.857669 0.488702 0.715339 Al\n0.236510 0.302128 0.107239 Al\n0.870730 0.302128 0.107239 Al\n0.258842 0.385779 0.286441 Al\n0.027599 0.385779 0.286441 Al\n0.263727 0.157698 0.294343 Al\n0.030616 0.157698 0.294343 Al\n0.461507 0.019332 0.149362 Al\n0.687856 0.019332 0.149362 Al\n0.560354 0.456028 0.889049 Al\n0.328695 0.456028 0.889049 Al\n0.494452 0.630067 0.613130 Al\n0.118678 0.630067 0.613130 Al\n0.588135 0.841579 0.176269 Al\n0.000082 0.000303 0.000164 Al\n0.521624 0.828936 0.417099 Al\n0.895475 0.828936 0.417099 Al\n0.345285 0.759199 0.453359 Al\n0.108074 0.759199 0.453359 Al\n0.693519 0.014696 0.759074 Al\n0.065555 0.014696 0.759074 Al\n0.218455 0.149924 0.436911 Al\n0.478027 0.291340 0.728604 Al\n0.250576 0.291340 0.728604 Al\n0.351514 0.541122 0.068794 Al\n0.717280 0.541122 0.068794 Al\n0.292748 0.524687 0.585496 Cr\n0.569996 0.675079 0.498502 Cr\n0.928505 0.675079 0.498502 Cr\n0.654929 0.170138 0.678605 Cr\n0.023676 0.170138 0.678605 Cr\n0.581404 0.208446 0.162808 Cr\n0.724811 0.550698 0.449622 Cr\n0.863993 0.297756 0.727987 Cr\n0.075990 0.399544 0.151981 Cr\n0.792547 0.716237 0.585094 Cr\n0.795675 0.135737 0.591350 Cr\n0.701446 0.920290 0.588565 Cr\n0.887118 0.920290 0.588565 Cr\n0.724670 0.158815 0.449340 Cr\n0.511207 0.444602 0.022414 Cr\n0.006926 0.636103 0.013852 Cr\n0.349116 0.148433 0.051970 Fe\n0.702854 0.148433 0.051970 Fe\n0.158538 0.586806 0.317076 Fe\n0.296295 0.306026 0.592590 Fe\n0.429926 0.254205 0.859852 Fe\n0.512900 0.832447 0.025800 Fe\n0.651376 0.787011 0.302752 Fe\n0.238389 0.695147 0.123470 Fe\n0.885080 0.695147 0.123470 Fe\n0.076506 0.012748 0.153011 Fe\n0.936165 0.053630 0.872331 Fe\n0.865771 0.686877 0.731543 Fe\n0.294076 0.920297 0.588151 Fe\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Fe"
],
"chemical_system": "Al-Cr-Fe",
"density": 3.4634460588321674,
"density_atomic": 0.06473195214646851,
"volume": 2286.351563523397,
"volume_molar": 9.303196582691877,
"formula_full": "Al119 Cr16 Fe13",
"formula_reduced": "Al119Cr16Fe13",
"formula_anonymous": "A13B16C119",
"energy": -724.67292554,
"energy_per_atom": -4.896438686081082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.67292554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9302916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.334000Z",
"spacegroup": 8
},
{
"id": "mp-1214894",
"created_at": "2022-09-04T14:39:30.220255Z",
"structure_string": "Al11 Cr4\n1.0\n5.085147 0.081105 0.367845\n0.770234 4.902123 1.372754\n-0.585450 0.138211 8.939273\nAl Cr\n11 4\ndirect\n0.183703 0.278246 0.369746 Al\n0.816297 0.721754 0.630254 Al\n0.849938 0.465683 0.125125 Al\n0.150062 0.534317 0.874875 Al\n0.000000 0.000000 0.000000 Al\n0.483704 0.102472 0.123760 Al\n0.516296 0.897528 0.876240 Al\n0.424753 0.329313 0.627687 Al\n0.575247 0.670687 0.372313 Al\n0.056746 0.828639 0.316903 Al\n0.943254 0.171361 0.683097 Al\n0.699084 0.145014 0.400047 Cr\n0.300916 0.854986 0.599953 Cr\n0.342277 0.602602 0.133648 Cr\n0.657723 0.397398 0.866352 Cr\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Al",
"Cr"
],
"chemical_system": "Al-Cr",
"density": 3.769861958391592,
"density_atomic": 0.0674627950579562,
"volume": 222.3447751773958,
"volume_molar": 8.926610222458876,
"formula_full": "Al11 Cr4",
"formula_reduced": "Al11Cr4",
"formula_anonymous": "A4B11",
"energy": -81.86987199,
"energy_per_atom": -5.457991465999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.86987199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9693515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.778000Z",
"spacegroup": 2
},
{
"id": "mp-675682",
"created_at": "2022-09-04T14:47:22.440694Z",
"structure_string": "Al11 N1 O15\n1.0\n5.630997 0.000000 0.000000\n0.024090 5.693519 0.000000\n0.156056 0.020511 7.953560\nAl N O\n11 1 15\ndirect\n0.015057 0.996941 0.992439 Al\n0.995884 0.502520 0.254043 Al\n0.504718 0.491999 0.493341 Al\n0.484043 0.002048 0.757437 Al\n0.743036 0.006959 0.375144 Al\n0.515829 0.258141 0.122204 Al\n0.250587 0.499303 0.875629 Al\n0.515272 0.745272 0.111980 Al\n0.985638 0.744434 0.637523 Al\n0.256103 0.006836 0.374586 Al\n0.984682 0.256812 0.637495 Al\n0.498635 0.229642 0.363935 N\n0.000386 0.773006 0.383545 O\n0.759368 0.999522 0.623407 O\n0.999992 0.231758 0.382777 O\n0.020489 0.252264 0.865141 O\n0.479958 0.252295 0.888909 O\n0.262290 0.503449 0.119210 O\n0.734762 0.505202 0.136504 O\n0.772805 0.502594 0.608892 O\n0.019653 0.744518 0.864431 O\n0.480065 0.746227 0.883245 O\n0.499634 0.764414 0.367010 O\n0.226777 0.997425 0.614652 O\n0.745000 0.994829 0.126123 O\n0.265199 0.991235 0.135105 O\n0.234138 0.500355 0.630293 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Al",
"N",
"O"
],
"chemical_system": "Al-N-O",
"density": 3.58683301640987,
"density_atomic": 0.10588541235780013,
"volume": 254.9926321178559,
"volume_molar": 5.687413049543056,
"formula_full": "Al11 N1 O15",
"formula_reduced": "Al11NO15",
"formula_anonymous": "AB11C15",
"energy": -211.45095504,
"energy_per_atom": -7.8315168533333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.78495504,
"band_gap": 4.052200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.137000Z",
"spacegroup": 1
}
]
}