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=-created_at&page=11499",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11497",
"results": [
{
"id": "mp-26892",
"created_at": "2022-09-04T14:39:29.828424Z",
"structure_string": "Ni4 P6 O22\n1.0\n4.103826 5.765819 0.000000\n-4.103826 5.765819 0.000000\n0.000000 3.538892 7.888996\nNi P O\n4 6 22\ndirect\n0.883974 0.366714 0.961351 Ni\n0.633286 0.116026 0.538649 Ni\n0.366714 0.883974 0.461351 Ni\n0.116026 0.633286 0.038649 Ni\n0.458073 0.323873 0.207587 P\n0.323873 0.458073 0.707587 P\n0.676127 0.541927 0.292413 P\n0.541927 0.676127 0.792413 P\n0.043926 0.956074 0.250000 P\n0.956074 0.043926 0.750000 P\n0.363908 0.724596 0.945230 O\n0.955231 0.254170 0.772519 O\n0.754739 0.619830 0.824270 O\n0.032618 0.127054 0.085339 O\n0.044769 0.745830 0.227481 O\n0.245261 0.380170 0.175730 O\n0.967382 0.872946 0.914661 O\n0.254170 0.955231 0.272519 O\n0.145660 0.471844 0.872461 O\n0.127054 0.032618 0.585339 O\n0.471844 0.145660 0.372461 O\n0.275404 0.636092 0.554770 O\n0.380170 0.245261 0.675730 O\n0.854340 0.528156 0.127539 O\n0.483752 0.516248 0.250000 O\n0.516248 0.483752 0.750000 O\n0.636092 0.275404 0.054770 O\n0.619830 0.754739 0.324270 O\n0.724596 0.363908 0.445230 O\n0.528156 0.854340 0.627539 O\n0.872946 0.967382 0.414661 O\n0.745830 0.044769 0.727481 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.4364006838585506,
"density_atomic": 0.08571331722232318,
"volume": 373.3375517015449,
"volume_molar": 7.025910272939003,
"formula_full": "Ni4 P6 O22",
"formula_reduced": "Ni2P3O11",
"formula_anonymous": "A2B3C11",
"energy": -225.60052984,
"energy_per_atom": -7.0500165575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.32252984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.352000Z",
"spacegroup": 15
},
{
"id": "mp-1402929",
"created_at": "2022-09-04T14:39:29.825615Z",
"structure_string": "Mg1 V2 O6\n1.0\n2.597511 -4.827448 0.000000\n2.597511 4.827448 0.000000\n0.000000 0.000000 5.644738\nMg V O\n1 2 6\ndirect\n0.809919 0.190081 0.500000 Mg\n0.686641 0.313359 0.000000 V\n0.315490 0.684510 0.000000 V\n0.513355 0.011060 0.214432 O\n0.988940 0.486645 0.785568 O\n0.499446 0.500554 0.000000 O\n0.988940 0.486645 0.214432 O\n0.513355 0.011060 0.785568 O\n0.010849 0.989151 0.500000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 2.606236820039911,
"density_atomic": 0.06357607685615702,
"volume": 141.5626827739434,
"volume_molar": 9.472337800310163,
"formula_full": "Mg1 V2 O6",
"formula_reduced": "MgV2O6",
"formula_anonymous": "AB2C6",
"energy": -67.39229891000001,
"energy_per_atom": -7.4880332122222235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.87029891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1688021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.671000Z",
"spacegroup": 38
},
{
"id": "mp-1104504",
"created_at": "2022-09-04T14:39:29.822696Z",
"structure_string": "Nb6 Te8\n1.0\n5.945196 -10.297381 0.000000\n5.945196 10.297381 0.000000\n0.000000 0.000000 3.608874\nNb Te\n6 8\ndirect\n0.399714 0.925792 0.750000 Nb\n0.074208 0.473922 0.750000 Nb\n0.526078 0.600286 0.750000 Nb\n0.600286 0.074208 0.250000 Nb\n0.925792 0.526078 0.250000 Nb\n0.473922 0.399714 0.250000 Nb\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n0.075690 0.720403 0.750000 Te\n0.279597 0.355287 0.750000 Te\n0.644713 0.924310 0.750000 Te\n0.924310 0.279597 0.250000 Te\n0.720403 0.644713 0.250000 Te\n0.355287 0.075690 0.250000 Te\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nb",
"Te"
],
"chemical_system": "Nb-Te",
"density": 5.930987334677184,
"density_atomic": 0.031683515383092144,
"volume": 441.8701596310578,
"volume_molar": 19.00717356387071,
"formula_full": "Nb6 Te8",
"formula_reduced": "Nb3Te4",
"formula_anonymous": "A3B4",
"energy": -91.47966236,
"energy_per_atom": -6.534261597142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.10366236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.318000Z",
"spacegroup": 176
},
{
"id": "mp-616672",
"created_at": "2022-09-04T14:39:29.821204Z",
"structure_string": "Ga4 Fe4 S10\n1.0\n1.804822 -3.126044 0.000000\n1.804822 3.126044 0.000000\n0.000000 0.000000 29.948955\nGa Fe S\n4 4 10\ndirect\n0.333333 0.666667 0.913455 Ga\n0.666667 0.333333 0.086545 Ga\n0.666667 0.333333 0.413455 Ga\n0.333333 0.666667 0.586545 Ga\n0.000000 0.000000 0.702620 Fe\n0.000000 0.000000 0.202620 Fe\n0.000000 0.000000 0.797380 Fe\n0.000000 0.000000 0.297380 Fe\n0.666667 0.333333 0.338915 S\n0.666667 0.333333 0.948653 S\n0.333333 0.666667 0.661085 S\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.551347 S\n0.333333 0.666667 0.051347 S\n0.666667 0.333333 0.161085 S\n0.333333 0.666667 0.448653 S\n0.333333 0.666667 0.838915 S\n0.666667 0.333333 0.750000 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"S"
],
"chemical_system": "Fe-Ga-S",
"density": 4.043585575924264,
"density_atomic": 0.05326370511315314,
"volume": 337.9411920699263,
"volume_molar": 11.306274595818287,
"formula_full": "Ga4 Fe4 S10",
"formula_reduced": "Ga2Fe2S5",
"formula_anonymous": "A2B2C5",
"energy": -100.18963034,
"energy_per_atom": -5.566090574444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.15963034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3162363,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.316000Z",
"spacegroup": 194
},
{
"id": "mp-1222067",
"created_at": "2022-09-04T14:39:29.819948Z",
"structure_string": "Mn4 Cr1 Co10 Ge5\n1.0\n16.475413 -2.033109 0.000000\n16.475413 2.033109 0.000000\n16.224522 0.000000 3.512499\nMn Cr Co Ge\n4 1 10 5\ndirect\n0.599823 0.599823 0.599823 Mn\n0.199948 0.199948 0.199948 Mn\n0.800052 0.800052 0.800052 Mn\n0.400177 0.400177 0.400177 Mn\n0.000000 0.000000 0.000000 Cr\n0.050095 0.050095 0.050095 Co\n0.850053 0.850053 0.850053 Co\n0.450064 0.450064 0.450064 Co\n0.650297 0.650297 0.650297 Co\n0.250020 0.250020 0.250020 Co\n0.349703 0.349703 0.349703 Co\n0.149947 0.149947 0.149947 Co\n0.749980 0.749980 0.749980 Co\n0.949905 0.949905 0.949905 Co\n0.549936 0.549936 0.549936 Co\n0.699753 0.699753 0.699753 Ge\n0.500000 0.500000 0.500000 Ge\n0.100083 0.100083 0.100083 Ge\n0.300247 0.300247 0.300247 Ge\n0.899917 0.899917 0.899917 Ge\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Co",
"Ge"
],
"chemical_system": "Co-Cr-Ge-Mn",
"density": 8.639463137973326,
"density_atomic": 0.08499371606398717,
"volume": 235.31151391172355,
"volume_molar": 7.085395296125487,
"formula_full": "Mn4 Cr1 Co10 Ge5",
"formula_reduced": "Mn4Cr(Co2Ge)5",
"formula_anonymous": "AB4C5D10",
"energy": -145.20901174,
"energy_per_atom": -7.260450586999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.20901174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0055799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.699000Z",
"spacegroup": 166
},
{
"id": "mp-1200768",
"created_at": "2022-09-04T14:39:29.816392Z",
"structure_string": "Gd16 Mo16 O44\n1.0\n5.764416 0.000000 0.000000\n0.000000 10.926356 0.000000\n0.000000 0.000000 16.181429\nGd Mo O\n16 16 44\ndirect\n0.500000 0.814697 0.223316 Gd\n0.500000 0.185303 0.776684 Gd\n0.500000 0.314697 0.276684 Gd\n0.500000 0.685303 0.723316 Gd\n0.500000 0.580175 0.401394 Gd\n0.500000 0.419825 0.598606 Gd\n0.500000 0.080175 0.098606 Gd\n0.500000 0.919825 0.901394 Gd\n0.000000 0.598204 0.262077 Gd\n0.000000 0.401796 0.737923 Gd\n0.000000 0.098204 0.237923 Gd\n0.000000 0.901796 0.762077 Gd\n0.000000 0.381129 0.423014 Gd\n0.000000 0.618871 0.576986 Gd\n0.000000 0.881129 0.076986 Gd\n0.000000 0.118871 0.923014 Gd\n0.274862 0.867767 0.415618 Mo\n0.274862 0.132233 0.584382 Mo\n0.725138 0.367767 0.084382 Mo\n0.725138 0.632233 0.915618 Mo\n0.725138 0.132233 0.584382 Mo\n0.725138 0.867767 0.415618 Mo\n0.274862 0.632233 0.915618 Mo\n0.274862 0.367767 0.084382 Mo\n0.500000 0.091143 0.432284 Mo\n0.500000 0.908857 0.567716 Mo\n0.500000 0.591143 0.067716 Mo\n0.500000 0.408857 0.932284 Mo\n0.000000 0.081996 0.441131 Mo\n0.000000 0.918004 0.558869 Mo\n0.000000 0.581996 0.058869 Mo\n0.000000 0.418004 0.941131 Mo\n0.262422 0.727974 0.326497 O\n0.262422 0.272026 0.673503 O\n0.737578 0.227974 0.173503 O\n0.737578 0.772026 0.826497 O\n0.737578 0.272026 0.673503 O\n0.737578 0.727974 0.326497 O\n0.262422 0.772026 0.826497 O\n0.262422 0.227974 0.173503 O\n0.241019 0.684634 0.135338 O\n0.241019 0.315366 0.864662 O\n0.758981 0.184634 0.364662 O\n0.758981 0.815366 0.635338 O\n0.758981 0.315366 0.864662 O\n0.758981 0.684634 0.135338 O\n0.241019 0.815366 0.635338 O\n0.241019 0.184634 0.364662 O\n0.246658 0.960256 0.173495 O\n0.246658 0.039744 0.826505 O\n0.753342 0.460256 0.326505 O\n0.753342 0.539744 0.673495 O\n0.753342 0.039744 0.826505 O\n0.753342 0.960256 0.173495 O\n0.246658 0.539744 0.673495 O\n0.246658 0.460256 0.326505 O\n0.500000 0.960675 0.335409 O\n0.500000 0.039325 0.664591 O\n0.500000 0.460675 0.164591 O\n0.500000 0.539325 0.835409 O\n0.500000 0.757193 0.486426 O\n0.500000 0.242807 0.513574 O\n0.500000 0.257193 0.013574 O\n0.500000 0.742807 0.986426 O\n0.000000 0.951295 0.348098 O\n0.000000 0.048705 0.651902 O\n0.000000 0.451295 0.151902 O\n0.000000 0.548705 0.848098 O\n0.000000 0.772225 0.475153 O\n0.000000 0.227775 0.524847 O\n0.000000 0.272225 0.024847 O\n0.000000 0.727775 0.975153 O\n0.245278 0.000000 0.000000 O\n0.754722 0.500000 0.500000 O\n0.754722 0.000000 0.000000 O\n0.245278 0.500000 0.500000 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Gd",
"Mo",
"O"
],
"chemical_system": "Gd-Mo-O",
"density": 7.747352693996394,
"density_atomic": 0.07457032894105362,
"volume": 1019.1721168358598,
"volume_molar": 8.07578677138515,
"formula_full": "Gd16 Mo16 O44",
"formula_reduced": "Gd4Mo4O11",
"formula_anonymous": "A4B4C11",
"energy": -819.5877924600001,
"energy_per_atom": -10.784049900789475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -738.12779246,
"band_gap": 0.4432,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.250000Z",
"spacegroup": 55
},
{
"id": "mp-1174730",
"created_at": "2022-09-04T14:39:29.816028Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.987659 0.000000 0.000000\n1.011820 7.710282 0.000000\n1.372682 1.784880 10.971726\nLi Mn Co O\n8 2 4 14\ndirect\n0.777404 0.361892 0.063396 Li\n0.921648 0.785255 0.358083 Li\n0.067007 0.214549 0.652518 Li\n0.242035 0.637844 0.923130 Li\n0.364580 0.070773 0.215503 Li\n0.497991 0.499993 0.503687 Li\n0.627517 0.941130 0.783628 Li\n0.454148 0.277479 0.850660 Li\n0.991109 0.008874 0.995551 Mn\n0.151909 0.428128 0.283560 Mn\n0.276426 0.852869 0.574383 Co\n0.550887 0.718358 0.143239 Co\n0.721237 0.139206 0.433300 Co\n0.867275 0.561560 0.719469 Co\n0.421457 0.157207 0.030904 O\n0.510566 0.608216 0.311335 O\n0.623845 0.031165 0.600692 O\n0.823213 0.484084 0.876161 O\n0.928209 0.886090 0.169994 O\n0.133112 0.315539 0.454695 O\n0.240853 0.743856 0.739161 O\n0.197144 0.543940 0.110388 O\n0.294798 0.962791 0.407824 O\n0.497977 0.408957 0.680421 O\n0.561506 0.840456 0.976787 O\n0.793794 0.246957 0.257087 O\n0.923245 0.676875 0.551193 O\n0.039108 0.095957 0.833252 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1071648324976575,
"density_atomic": 0.1107852107779328,
"volume": 252.74131631274824,
"volume_molar": 5.435870652510907,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.06376198,
"energy_per_atom": -6.502277213571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.55776198,
"band_gap": 0.4512,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0011744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.915000Z",
"spacegroup": 1
},
{
"id": "mp-685353",
"created_at": "2022-09-04T14:39:29.806198Z",
"structure_string": "Bi60 P4 O100\n1.0\n15.516008 -7.313125 0.000000\n15.516008 7.313125 0.000000\n12.069130 0.000000 12.188701\nBi P O\n60 4 100\ndirect\n0.272929 0.117643 0.420866 Bi\n0.200097 0.022784 0.722438 Bi\n0.516030 0.173403 0.321066 Bi\n0.412651 0.112507 0.607189 Bi\n0.207290 0.076577 0.907839 Bi\n0.696196 0.200989 0.353419 Bi\n0.505123 0.013090 0.812550 Bi\n0.472736 0.318285 0.618453 Bi\n0.976533 0.112306 0.317600 Bi\n0.750776 0.094799 0.599769 Bi\n0.409742 0.207993 0.915425 Bi\n0.717655 0.017460 0.870785 Bi\n0.719244 0.373658 0.518489 Bi\n0.994163 0.154684 0.503797 Bi\n0.612587 0.308837 0.816821 Bi\n0.420866 0.272929 0.117643 Bi\n0.921914 0.098764 0.790434 Bi\n0.897647 0.393484 0.556327 Bi\n0.722438 0.200097 0.022784 Bi\n0.679169 0.514822 0.815660 Bi\n0.173403 0.321066 0.516030 Bi\n0.969594 0.279403 0.801938 Bi\n0.607189 0.412651 0.112507 Bi\n0.907839 0.207290 0.076577 Bi\n0.917361 0.569122 0.718061 Bi\n0.200989 0.353419 0.696196 Bi\n0.812550 0.505123 0.013090 Bi\n0.618453 0.472736 0.318285 Bi\n0.112306 0.317600 0.976533 Bi\n0.094799 0.599769 0.750776 Bi\n0.915425 0.409742 0.207993 Bi\n0.870785 0.717655 0.017460 Bi\n0.373658 0.518489 0.719244 Bi\n0.154684 0.503797 0.994163 Bi\n0.816821 0.612587 0.308837 Bi\n0.117643 0.420866 0.272929 Bi\n0.098764 0.790434 0.921914 Bi\n0.393484 0.556327 0.897647 Bi\n0.022784 0.722438 0.200097 Bi\n0.815660 0.679169 0.514822 Bi\n0.321066 0.516030 0.173403 Bi\n0.279403 0.801938 0.969594 Bi\n0.112507 0.607189 0.412651 Bi\n0.076577 0.907839 0.207290 Bi\n0.569122 0.718061 0.917361 Bi\n0.353419 0.696196 0.200989 Bi\n0.013090 0.812550 0.505123 Bi\n0.318285 0.618453 0.472736 Bi\n0.317600 0.976533 0.112306 Bi\n0.599769 0.750776 0.094799 Bi\n0.207993 0.915425 0.409742 Bi\n0.017460 0.870785 0.717655 Bi\n0.518489 0.719244 0.373658 Bi\n0.503797 0.994163 0.154684 Bi\n0.308837 0.816821 0.612587 Bi\n0.790434 0.921914 0.098764 Bi\n0.556327 0.897647 0.393484 Bi\n0.514822 0.815660 0.679169 Bi\n0.801938 0.969594 0.279403 Bi\n0.718061 0.917361 0.569122 Bi\n0.200143 0.200143 0.200143 P\n0.400179 0.400179 0.400179 P\n0.599984 0.599984 0.599984 P\n0.799544 0.799544 0.799544 P\n0.074535 0.074535 0.074535 O\n0.164840 0.164840 0.164840 O\n0.037070 0.039758 0.443482 O\n0.443482 0.037070 0.039758 O\n0.268398 0.094609 0.271838 O\n0.281174 0.281174 0.281174 O\n0.445516 0.070472 0.330463 O\n0.273913 0.160185 0.517940 O\n0.650399 0.030971 0.275231 O\n0.838138 0.108005 0.108315 O\n0.108005 0.108315 0.838138 O\n0.365151 0.365151 0.365151 O\n0.243845 0.243892 0.634303 O\n0.634303 0.243845 0.243892 O\n0.671607 0.057659 0.427646 O\n0.470462 0.295103 0.470163 O\n0.867525 0.129994 0.248353 O\n0.382208 0.126396 0.739437 O\n0.637342 0.041900 0.638524 O\n0.323132 0.074194 0.951630 O\n0.828533 0.074551 0.452836 O\n0.480364 0.480364 0.480364 O\n0.645321 0.268924 0.530627 O\n0.521585 0.143911 0.782961 O\n0.471714 0.358208 0.717715 O\n0.852712 0.229451 0.475880 O\n0.094609 0.271838 0.268398 O\n0.271838 0.268398 0.094609 O\n0.928401 0.042658 0.672800 O\n0.545202 0.181242 0.921846 O\n0.564932 0.564932 0.564932 O\n0.439382 0.437961 0.842036 O\n0.842036 0.439382 0.437961 O\n0.755730 0.116468 0.874004 O\n0.875842 0.250381 0.626971 O\n0.670479 0.494580 0.669746 O\n0.070472 0.330463 0.445516 O\n0.580208 0.320403 0.949907 O\n0.850145 0.224418 0.850447 O\n0.517940 0.273913 0.160185 O\n0.030971 0.275231 0.650399 O\n0.680791 0.680791 0.680791 O\n0.849777 0.470525 0.729793 O\n0.721570 0.345357 0.984466 O\n0.671524 0.556629 0.919817 O\n0.057659 0.427646 0.671607 O\n0.295103 0.470163 0.470462 O\n0.470163 0.470462 0.295103 O\n0.129994 0.248353 0.867525 O\n0.739437 0.382208 0.126396 O\n0.764779 0.764779 0.764779 O\n0.638524 0.637342 0.041900 O\n0.041900 0.638524 0.637342 O\n0.951630 0.323132 0.074194 O\n0.074551 0.452836 0.828533 O\n0.871488 0.694655 0.868626 O\n0.268924 0.530627 0.645321 O\n0.782961 0.521585 0.143911 O\n0.039758 0.443482 0.037070 O\n0.717715 0.471714 0.358208 O\n0.229451 0.475880 0.852712 O\n0.878196 0.878196 0.878196 O\n0.042658 0.672800 0.928401 O\n0.921846 0.545202 0.181242 O\n0.874004 0.755730 0.116468 O\n0.250381 0.626971 0.875842 O\n0.494580 0.669746 0.670479 O\n0.669746 0.670479 0.494580 O\n0.330463 0.445516 0.070472 O\n0.949907 0.580208 0.320403 O\n0.945981 0.945981 0.945981 O\n0.850447 0.850145 0.224418 O\n0.224418 0.850447 0.850145 O\n0.160185 0.517940 0.273913 O\n0.275231 0.650399 0.030971 O\n0.108315 0.838138 0.108005 O\n0.470525 0.729793 0.849777 O\n0.984466 0.721570 0.345357 O\n0.243892 0.634303 0.243845 O\n0.919817 0.671524 0.556629 O\n0.427646 0.671607 0.057659 O\n0.248353 0.867525 0.129994 O\n0.126396 0.739437 0.382208 O\n0.074194 0.951630 0.323132 O\n0.452836 0.828533 0.074551 O\n0.694655 0.868626 0.871488 O\n0.868626 0.871488 0.694655 O\n0.530627 0.645321 0.268924 O\n0.143911 0.782961 0.521585 O\n0.358208 0.717715 0.471714 O\n0.475880 0.852712 0.229451 O\n0.672800 0.928401 0.042658 O\n0.181242 0.921846 0.545202 O\n0.437961 0.842036 0.439382 O\n0.116468 0.874004 0.755730 O\n0.626971 0.875842 0.250381 O\n0.320403 0.949907 0.580208 O\n0.729793 0.849777 0.470525 O\n0.345357 0.984466 0.721570 O\n0.556629 0.919817 0.671524 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 8.562078142737068,
"density_atomic": 0.05928890606826851,
"volume": 2766.116140027299,
"volume_molar": 10.15728094740992,
"formula_full": "Bi60 P4 O100",
"formula_reduced": "Bi15PO25",
"formula_anonymous": "AB15C25",
"energy": -1036.94975475,
"energy_per_atom": -6.3228643582317074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.24975475,
"band_gap": 2.092199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.451000Z",
"spacegroup": 146
},
{
"id": "mp-1225379",
"created_at": "2022-09-04T14:39:29.804799Z",
"structure_string": "Fe30 Si6 P6\n1.0\n5.771639 3.347049 0.000000\n-5.771639 3.347049 0.000000\n0.000000 0.102305 12.215456\nFe Si P\n30 6 6\ndirect\n0.999625 0.999625 0.549856 Fe\n0.998612 0.998612 0.051212 Fe\n0.380901 0.380901 0.292123 Fe\n0.619153 0.000124 0.293444 Fe\n0.000124 0.619153 0.293444 Fe\n0.624700 0.624700 0.790203 Fe\n0.373331 0.997939 0.788630 Fe\n0.997939 0.373331 0.788630 Fe\n0.693781 0.693781 0.175190 Fe\n0.306863 0.003328 0.177737 Fe\n0.003328 0.306863 0.177737 Fe\n0.302019 0.302019 0.672703 Fe\n0.697292 0.000434 0.673961 Fe\n0.000434 0.697292 0.673961 Fe\n0.757720 0.757720 0.383401 Fe\n0.241881 0.000613 0.383367 Fe\n0.000613 0.241881 0.383367 Fe\n0.243195 0.243195 0.879316 Fe\n0.736135 0.998780 0.883833 Fe\n0.998780 0.736135 0.883833 Fe\n0.666946 0.333341 0.420859 Fe\n0.333341 0.666946 0.420859 Fe\n0.340925 0.663158 0.915723 Fe\n0.663158 0.340925 0.915723 Fe\n0.374787 0.374787 0.074276 Fe\n0.636087 0.007232 0.084112 Fe\n0.007232 0.636087 0.084112 Fe\n0.619225 0.619225 0.576071 Fe\n0.379595 0.999457 0.575755 Fe\n0.999457 0.379595 0.575755 Fe\n0.334379 0.999541 0.984925 Si\n0.999541 0.334379 0.984925 Si\n0.668374 0.335461 0.205508 Si\n0.335461 0.668374 0.205508 Si\n0.332825 0.665225 0.704818 Si\n0.665225 0.332825 0.704818 Si\n0.996524 0.996524 0.246877 P\n0.997671 0.997671 0.748867 P\n0.330331 0.330331 0.483470 P\n0.669998 0.999436 0.484163 P\n0.999436 0.669998 0.484163 P\n0.673056 0.673056 0.986764 P\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Fe",
"Si",
"P"
],
"chemical_system": "Fe-P-Si",
"density": 7.141365026040131,
"density_atomic": 0.0889914701209238,
"volume": 471.9553451912792,
"volume_molar": 6.767098859943506,
"formula_full": "Fe30 Si6 P6",
"formula_reduced": "Fe5SiP",
"formula_anonymous": "ABC5",
"energy": -331.41400325,
"energy_per_atom": -7.890809601190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.41400325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.4996347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.389000Z",
"spacegroup": 8
},
{
"id": "mp-1228018",
"created_at": "2022-09-04T14:39:29.802567Z",
"structure_string": "Ba3 V2 Ni6 As4 O24\n1.0\n5.044640 0.000031 0.000110\n-2.522140 1.456148 7.876860\n2.522238 -13.106165 0.000186\nBa V Ni As O\n3 2 6 4 24\ndirect\n0.000220 0.000565 0.000116 Ba\n0.333505 0.000266 0.333704 Ba\n0.666833 0.000442 0.666322 Ba\n0.235255 0.279404 0.808897 V\n0.568575 0.279359 0.142073 V\n0.106365 0.491997 0.277043 Ni\n0.442129 0.492119 0.610056 Ni\n0.774094 0.491793 0.943553 Ni\n0.890840 0.506807 0.722759 Ni\n0.225145 0.506585 0.056299 Ni\n0.559777 0.507116 0.389877 Ni\n0.097933 0.720146 0.524494 As\n0.431018 0.719818 0.857737 As\n0.764335 0.719861 0.191067 As\n0.902207 0.280031 0.475580 As\n0.193170 0.934743 0.548508 O\n0.526540 0.934782 0.881684 O\n0.859945 0.934658 0.214697 O\n0.806867 0.065556 0.451768 O\n0.139511 0.063922 0.784934 O\n0.472887 0.063896 0.118131 O\n0.842215 0.653628 0.624984 O\n0.175399 0.653631 0.958312 O\n0.508511 0.653359 0.291679 O\n0.967435 0.653661 0.405748 O\n0.300289 0.653414 0.738988 O\n0.633808 0.653512 0.072339 O\n0.395450 0.653392 0.520474 O\n0.728861 0.653668 0.853873 O\n0.062177 0.653554 0.187128 O\n0.158414 0.346581 0.375070 O\n0.494244 0.347459 0.706998 O\n0.827986 0.347361 0.040313 O\n0.033813 0.346600 0.594215 O\n0.367992 0.347380 0.929241 O\n0.700527 0.347448 0.262620 O\n0.604368 0.346630 0.479672 O\n0.934134 0.347452 0.812623 O\n0.267223 0.347403 0.146425 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Ba",
"V",
"Ni",
"As",
"O"
],
"chemical_system": "As-Ba-Ni-O-V",
"density": 4.941200041076007,
"density_atomic": 0.0748861186654024,
"volume": 520.7907779845734,
"volume_molar": 8.041731721879513,
"formula_full": "Ba3 V2 Ni6 As4 O24",
"formula_reduced": "Ba3V2Ni6(AsO6)4",
"formula_anonymous": "A2B3C4D6E24",
"energy": -276.29674476,
"energy_per_atom": -7.084531916923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.16274476,
"band_gap": 3.1805000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.447000Z",
"spacegroup": 1
},
{
"id": "mp-1183072",
"created_at": "2022-09-04T14:39:29.802258Z",
"structure_string": "Ac2 Tl1 Cd1\n1.0\n0.000000 4.127045 4.127045\n4.127045 0.000000 4.127045\n4.127045 4.127045 0.000000\nAc Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Tl",
"Cd"
],
"chemical_system": "Ac-Cd-Tl",
"density": 9.104162131637025,
"density_atomic": 0.028451972661202446,
"volume": 140.58779149097322,
"volume_molar": 21.165986737404275,
"formula_full": "Ac2 Tl1 Cd1",
"formula_reduced": "Ac2TlCd",
"formula_anonymous": "ABC2",
"energy": -12.81037748,
"energy_per_atom": -3.20259437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.81037748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5994692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.232000Z",
"spacegroup": 225
},
{
"id": "mp-1518342",
"created_at": "2022-09-04T14:39:29.798735Z",
"structure_string": "Ba1 Ca1 Sn1 W1 O6\n1.0\n0.000000 -4.225850 -4.225850\n4.225850 -0.000000 -4.225850\n4.225850 -4.225850 0.000000\nBa Ca Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.730917 0.269083 0.269083 O\n0.269083 0.730917 0.730917 O\n0.730917 0.269083 0.730917 O\n0.269083 0.730917 0.269083 O\n0.730917 0.730917 0.269083 O\n0.269083 0.269083 0.730917 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sn",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sn-W",
"density": 6.336693599410971,
"density_atomic": 0.06625639042084341,
"volume": 150.9288377541033,
"volume_molar": 9.089147056984125,
"formula_full": "Ba1 Ca1 Sn1 W1 O6",
"formula_reduced": "BaCaSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -75.92014503,
"energy_per_atom": -7.592014503,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.36014503,
"band_gap": 2.5834999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.410000Z",
"spacegroup": 216
}
]
}