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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10414",
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"results": [
{
"id": "mp-559832",
"created_at": "2022-09-04T14:39:08.916773Z",
"structure_string": "Hg12 S8 Br8\n1.0\n4.879257 9.112766 0.000000\n-4.879257 9.112766 0.000000\n0.000000 0.174793 9.723790\nHg S Br\n12 8 8\ndirect\n0.908071 0.333425 0.796874 Hg\n0.333425 0.908071 0.796874 Hg\n0.762382 0.237618 0.500000 Hg\n0.091929 0.666575 0.203126 Hg\n0.751137 0.751137 0.776608 Hg\n0.487416 0.487416 0.766296 Hg\n0.237618 0.762382 0.500000 Hg\n0.248863 0.248863 0.223392 Hg\n0.512584 0.512584 0.233704 Hg\n0.666575 0.091929 0.203126 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.739068 0.238818 0.749185 S\n0.506573 0.001505 0.750508 S\n0.001505 0.506573 0.750508 S\n0.998495 0.493427 0.249492 S\n0.260932 0.761182 0.250815 S\n0.761182 0.260932 0.250815 S\n0.493427 0.998495 0.249492 S\n0.238818 0.739068 0.749185 S\n0.123009 0.123009 0.994124 Br\n0.123984 0.123984 0.532822 Br\n0.876991 0.876991 0.005876 Br\n0.382194 0.382194 0.024042 Br\n0.626146 0.626146 0.506349 Br\n0.373854 0.373854 0.493651 Br\n0.876016 0.876016 0.467178 Br\n0.617806 0.617806 0.975958 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hg",
"S",
"Br"
],
"chemical_system": "Br-Hg-S",
"density": 6.342582166582429,
"density_atomic": 0.03238087292548624,
"volume": 864.7080041490124,
"volume_molar": 18.597833276014345,
"formula_full": "Hg12 S8 Br8",
"formula_reduced": "Hg3(SBr)2",
"formula_anonymous": "A2B2C3",
"energy": -67.01197374,
"energy_per_atom": -2.3932847764285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -58.71597374000001,
"band_gap": 1.7249,
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"is_magnetic": false,
"total_magnetization": 0.0041846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.972000Z",
"spacegroup": 12
},
{
"id": "mp-1199486",
"created_at": "2022-09-04T14:41:10.872345Z",
"structure_string": "Gd20 Si16\n1.0\n-7.517386 -0.000491 0.004219\n0.004365 0.001247 -7.769709\n-0.000966 -14.804702 0.002379\nGd Si\n20 16\ndirect\n0.471216 0.682690 0.597380 Gd\n0.971687 0.816162 0.901357 Gd\n0.528149 0.317265 0.097983 Gd\n0.028553 0.183379 0.403388 Gd\n0.528752 0.316432 0.403591 Gd\n0.030181 0.181972 0.098382 Gd\n0.469830 0.683453 0.900384 Gd\n0.970840 0.816524 0.597238 Gd\n0.816582 0.320859 0.621774 Gd\n0.315877 0.179462 0.876112 Gd\n0.183096 0.680104 0.123172 Gd\n0.684065 0.820778 0.378788 Gd\n0.183458 0.679558 0.378431 Gd\n0.684251 0.820312 0.122967 Gd\n0.816672 0.321468 0.875776 Gd\n0.315659 0.180196 0.622125 Gd\n0.354773 0.010612 0.251522 Gd\n0.857676 0.489333 0.252199 Gd\n0.644315 0.987326 0.748930 Gd\n0.144134 0.512470 0.748865 Gd\n0.643600 0.028078 0.540268 Si\n0.144242 0.473179 0.959376 Si\n0.356187 0.970758 0.039713 Si\n0.857036 0.527911 0.460522 Si\n0.355701 0.971647 0.460433 Si\n0.857294 0.528957 0.039628 Si\n0.643232 0.027072 0.959361 Si\n0.143727 0.472173 0.540123 Si\n0.477913 0.601060 0.250474 Si\n0.979235 0.899333 0.250657 Si\n0.520319 0.400570 0.749225 Si\n0.021281 0.100292 0.749115 Si\n0.240289 0.374987 0.250880 Si\n0.741327 0.124734 0.251104 Si\n0.759865 0.624677 0.749192 Si\n0.258989 0.874216 0.749565 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Gd",
"Si"
],
"chemical_system": "Gd-Si",
"density": 6.902406181561352,
"density_atomic": 0.041632393188654256,
"volume": 864.7112799129403,
"volume_molar": 14.465036234431906,
"formula_full": "Gd20 Si16",
"formula_reduced": "Gd5Si4",
"formula_anonymous": "A4B5",
"energy": -393.6123182299999,
"energy_per_atom": -10.933675506388887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.74831823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.552741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.057000Z",
"spacegroup": 62
},
{
"id": "mp-1228624",
"created_at": "2022-09-04T14:40:32.935197Z",
"structure_string": "Ba6 Ti8 Sb8 O42\n1.0\n4.554860 7.874539 0.000000\n-4.554860 7.874539 0.000000\n0.000000 0.063730 12.054343\nBa Ti Sb O\n6 8 8 42\ndirect\n0.406271 0.999771 0.249396 Ba\n0.000229 0.593729 0.250604 Ba\n0.590843 0.409157 0.250000 Ba\n0.593729 0.000229 0.750604 Ba\n0.999771 0.406271 0.749396 Ba\n0.409157 0.590843 0.750000 Ba\n0.996567 0.252357 0.400728 Ti\n0.247171 0.748186 0.402277 Ti\n0.003433 0.747643 0.599272 Ti\n0.752829 0.251814 0.597723 Ti\n0.252357 0.996567 0.900728 Ti\n0.748186 0.247171 0.902277 Ti\n0.747643 0.003433 0.099272 Ti\n0.251814 0.752829 0.097723 Ti\n0.334329 0.331673 0.500178 Sb\n0.665671 0.668327 0.499822 Sb\n0.668327 0.665671 0.999822 Sb\n0.331673 0.334329 0.000178 Sb\n0.762206 0.000001 0.413580 Sb\n0.237794 0.999999 0.586420 Sb\n0.000001 0.762206 0.913580 Sb\n0.999999 0.237794 0.086420 Sb\n0.313281 0.516901 0.399097 O\n0.513319 0.169135 0.394180 O\n0.168279 0.313874 0.402122 O\n0.829215 0.483567 0.399666 O\n0.681663 0.831776 0.394080 O\n0.480681 0.687337 0.401652 O\n0.686719 0.483099 0.600903 O\n0.486681 0.830865 0.605820 O\n0.831721 0.686126 0.597878 O\n0.170785 0.516433 0.600334 O\n0.318337 0.168224 0.605920 O\n0.519319 0.312663 0.598348 O\n0.687337 0.480681 0.901652 O\n0.483567 0.829215 0.899666 O\n0.831776 0.681663 0.894080 O\n0.169135 0.513319 0.894180 O\n0.313874 0.168279 0.902122 O\n0.516901 0.313281 0.899097 O\n0.312663 0.519319 0.098348 O\n0.516433 0.170785 0.100334 O\n0.168224 0.318337 0.105920 O\n0.830865 0.486681 0.105820 O\n0.686126 0.831721 0.097878 O\n0.483099 0.686719 0.100903 O\n0.199897 0.000472 0.422205 O\n0.999482 0.797589 0.426400 O\n0.796669 0.202565 0.425579 O\n0.800103 0.999528 0.577795 O\n0.000518 0.202411 0.573600 O\n0.203331 0.797435 0.574421 O\n0.797589 0.999482 0.926400 O\n0.000472 0.199897 0.922205 O\n0.202565 0.796669 0.925579 O\n0.202411 0.000518 0.073600 O\n0.999528 0.800103 0.077795 O\n0.797435 0.203331 0.074421 O\n0.782718 0.999126 0.249890 O\n0.000874 0.217282 0.250110 O\n0.216819 0.783181 0.250000 O\n0.217282 0.000874 0.750110 O\n0.999126 0.782718 0.749890 O\n0.783181 0.216819 0.750000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Ti",
"density": 5.478604783846095,
"density_atomic": 0.07401270248987159,
"volume": 864.716431733569,
"volume_molar": 8.136631358413256,
"formula_full": "Ba6 Ti8 Sb8 O42",
"formula_reduced": "Ba3Ti4Sb4O21",
"formula_anonymous": "A3B4C4D21",
"energy": -497.92605243,
"energy_per_atom": -7.78009456921875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -469.07205243,
"band_gap": 2.4014,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.364000Z",
"spacegroup": 15
},
{
"id": "mp-775170",
"created_at": "2022-09-04T14:42:28.968629Z",
"structure_string": "Li12 Al6 Cr12 Sb6 O48\n1.0\n-5.878385 0.000000 0.000000\n2.930507 5.110257 0.000000\n-0.024223 -0.068305 -28.785650\nLi Al Cr Sb O\n12 6 12 6 48\ndirect\n0.667070 0.333540 0.365910 Li\n0.666788 0.332571 0.699000 Li\n0.666532 0.332577 0.033237 Li\n0.000102 0.000395 0.005531 Li\n0.002667 0.997790 0.836118 Li\n0.999596 0.000595 0.670611 Li\n0.997435 0.995101 0.502039 Li\n0.000247 0.000782 0.338053 Li\n0.000140 0.000569 0.168541 Li\n0.332330 0.668200 0.864888 Li\n0.333653 0.667670 0.197187 Li\n0.333814 0.668658 0.530838 Li\n0.170870 0.341454 0.095166 Al\n0.658820 0.830078 0.428319 Al\n0.658583 0.828972 0.095198 Al\n0.170571 0.829122 0.761781 Al\n0.171450 0.830210 0.428328 Al\n0.170554 0.829099 0.095215 Al\n0.830345 0.169480 0.929329 Cr\n0.830002 0.169958 0.595121 Cr\n0.831230 0.170880 0.261716 Cr\n0.338996 0.169646 0.929257 Cr\n0.338639 0.170248 0.595060 Cr\n0.339781 0.170863 0.261744 Cr\n0.830207 0.660900 0.929285 Cr\n0.829414 0.660794 0.594921 Cr\n0.830905 0.661639 0.261661 Cr\n0.169651 0.339749 0.762124 Cr\n0.170420 0.340609 0.428768 Cr\n0.660307 0.830243 0.762202 Cr\n0.667320 0.333083 0.837452 Sb\n0.665395 0.331181 0.503173 Sb\n0.666797 0.333880 0.169503 Sb\n0.331589 0.668366 0.671229 Sb\n0.335477 0.670741 0.338240 Sb\n0.333282 0.666496 0.005803 Sb\n0.827113 0.154404 0.466724 O\n0.836980 0.163444 0.801957 O\n0.835600 0.165063 0.132368 O\n0.517873 0.035042 0.885735 O\n0.518173 0.035768 0.217961 O\n0.517094 0.034751 0.551760 O\n0.667374 0.335138 0.297329 O\n0.666532 0.334225 0.964852 O\n0.666383 0.334751 0.630679 O\n0.999252 0.999521 0.563394 O\n0.009750 0.990049 0.732694 O\n0.991217 0.982276 0.400890 O\n0.327210 0.154478 0.466775 O\n0.000538 0.000289 0.230011 O\n0.999969 0.999675 0.068821 O\n0.999786 0.999065 0.897580 O\n0.329318 0.165169 0.132419 O\n0.332077 0.157782 0.800399 O\n0.965383 0.481903 0.885870 O\n0.964993 0.481504 0.551354 O\n0.965812 0.482768 0.217996 O\n0.516465 0.482640 0.885414 O\n0.515582 0.481824 0.551355 O\n0.517125 0.483182 0.218085 O\n0.164479 0.329220 0.969678 O\n0.164027 0.330326 0.635362 O\n0.165425 0.331075 0.302430 O\n0.832554 0.665387 0.465972 O\n0.835354 0.671056 0.132496 O\n0.842364 0.667989 0.800482 O\n0.482105 0.518154 0.718968 O\n0.488103 0.525656 0.386557 O\n0.481287 0.518755 0.054273 O\n0.035545 0.523321 0.719659 O\n0.037938 0.525841 0.386575 O\n0.324317 0.675619 0.796378 O\n0.341742 0.683526 0.461903 O\n0.333401 0.666930 0.128059 O\n0.669491 0.835890 0.635245 O\n0.670523 0.835633 0.969631 O\n0.671649 0.837166 0.301925 O\n0.037817 0.518945 0.054293 O\n0.476726 0.964141 0.719696 O\n0.482199 0.964470 0.386924 O\n0.480801 0.961628 0.054347 O\n0.164946 0.835520 0.969558 O\n0.165491 0.836954 0.301894 O\n0.164033 0.835950 0.634883 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"Al",
"Cr",
"Sb",
"O"
],
"chemical_system": "Al-Cr-Li-O-Sb",
"density": 4.546661883988995,
"density_atomic": 0.0971409792748177,
"volume": 864.7225983007535,
"volume_molar": 6.1993823872858025,
"formula_full": "Li12 Al6 Cr12 Sb6 O48",
"formula_reduced": "Li2AlCr2SbO8",
"formula_anonymous": "ABC2D2E8",
"energy": -633.4102508000001,
"energy_per_atom": -7.540598223809525,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -576.4462508,
"band_gap": 2.0373,
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"is_magnetic": true,
"total_magnetization": 36.0015572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.912000Z",
"spacegroup": 1
},
{
"id": "mp-777844",
"created_at": "2022-09-04T14:40:44.136823Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n6.324956 5.865618 0.000000\n-6.324956 5.865618 0.000000\n0.000000 5.159077 11.654564\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.994333 0.006358 0.748143 Li\n0.993642 0.005667 0.251857 Li\n0.713783 0.286217 0.500000 Li\n0.500235 0.501759 0.623583 Li\n0.712001 0.287999 0.000000 Li\n0.498241 0.499765 0.376417 Li\n0.288891 0.713892 0.748418 Li\n0.499736 0.499915 0.125154 Li\n0.500085 0.500264 0.874846 Li\n0.286108 0.711109 0.251582 Li\n0.006103 0.993897 0.500000 Li\n0.006825 0.993175 0.000000 Li\n0.624529 0.942247 0.441810 Mn\n0.057753 0.375471 0.558190 Mn\n0.942600 0.621706 0.694749 V\n0.942642 0.620083 0.196453 V\n0.379917 0.057358 0.803547 V\n0.619569 0.942760 0.945156 V\n0.378294 0.057400 0.305251 V\n0.057240 0.380431 0.054844 V\n0.715432 0.287129 0.749875 P\n0.864907 0.663299 0.442854 P\n0.660784 0.862546 0.692572 P\n0.712871 0.284568 0.250125 P\n0.862443 0.661337 0.943193 P\n0.660652 0.861763 0.193447 P\n0.336701 0.135093 0.557146 P\n0.138237 0.339348 0.806553 P\n0.285347 0.714653 0.500000 P\n0.338663 0.137557 0.056807 P\n0.137454 0.339216 0.307428 P\n0.285457 0.714543 0.000000 P\n0.987785 0.659702 0.829726 O\n0.947323 0.607085 0.539469 O\n0.743322 0.171057 0.857792 O\n0.989760 0.655478 0.329887 O\n0.829643 0.261687 0.638998 O\n0.843407 0.841972 0.680376 O\n0.736604 0.462124 0.759998 O\n0.852536 0.848727 0.423393 O\n0.949755 0.601669 0.038125 O\n0.738313 0.170357 0.361002 O\n0.828943 0.256678 0.142208 O\n0.843968 0.841974 0.179544 O\n0.705523 0.547716 0.475882 O\n0.600285 0.950092 0.787653 O\n0.663252 0.987974 0.577262 O\n0.539736 0.262609 0.741053 O\n0.737391 0.460264 0.258947 O\n0.543240 0.704093 0.727036 O\n0.842021 0.844771 0.928806 O\n0.703836 0.543927 0.977249 O\n0.598978 0.950274 0.288201 O\n0.452284 0.294477 0.524118 O\n0.660425 0.987719 0.079454 O\n0.537876 0.263396 0.240002 O\n0.462107 0.738031 0.509265 O\n0.344522 0.010240 0.670113 O\n0.544333 0.703422 0.226507 O\n0.392915 0.052677 0.460531 O\n0.296578 0.455667 0.773493 O\n0.158026 0.156032 0.820456 O\n0.456073 0.296164 0.022751 O\n0.261969 0.537893 0.490735 O\n0.461661 0.737131 0.009003 O\n0.340298 0.012215 0.170274 O\n0.398331 0.050245 0.961875 O\n0.295907 0.456760 0.272964 O\n0.151273 0.147464 0.576607 O\n0.171726 0.742894 0.608628 O\n0.257106 0.828274 0.391372 O\n0.049726 0.401022 0.711799 O\n0.158028 0.156593 0.319624 O\n0.262869 0.538339 0.990997 O\n0.155229 0.157979 0.071194 O\n0.170951 0.741521 0.108520 O\n0.012026 0.336748 0.422738 O\n0.258479 0.829049 0.891480 O\n0.049908 0.399715 0.212347 O\n0.012281 0.339575 0.920546 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1462352331775656,
"density_atomic": 0.09251085090130025,
"volume": 864.7634220265894,
"volume_molar": 6.509658814429257,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.00937062,
"energy_per_atom": -7.625117132750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -563.49737062,
"band_gap": 1.7001999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.150000Z",
"spacegroup": 5
},
{
"id": "mp-1097252",
"created_at": "2022-09-04T14:39:41.959088Z",
"structure_string": "Mn1 Tc2 Sb1\n1.0\n-5.163738 5.433050 7.706332\n5.163738 -5.433050 7.706332\n5.163738 5.433050 -7.706332\nMn Tc Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.256418 0.256418 Tc\n0.000000 0.743582 0.743582 Tc\n0.000000 0.500000 0.500000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Tc",
"Sb"
],
"chemical_system": "Mn-Sb-Tc",
"density": 0.7156334055561344,
"density_atomic": 0.004625347688428608,
"volume": 864.7998527779735,
"volume_molar": 130.1986610664058,
"formula_full": "Mn1 Tc2 Sb1",
"formula_reduced": "MnTc2Sb",
"formula_anonymous": "ABC2",
"energy": -21.08798179,
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"energy_above_hull": null,
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"energy_uncorrected": -20.89598179,
"band_gap": 0.0179,
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"updated_at": "2021-11-28T01:34:30.735000Z",
"spacegroup": 71
},
{
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