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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12166",
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"results": [
{
"id": "mp-776483",
"created_at": "2022-09-04T14:40:09.512464Z",
"structure_string": "Li8 Mn4 P4 O16 F4\n1.0\n7.402659 0.000000 0.000000\n-3.521795 -6.825798 0.000000\n-0.233915 0.083848 -7.989589\nLi Mn P O F\n8 4 4 16 4\ndirect\n0.718796 0.166295 0.848247 Li\n0.675614 0.584005 0.942008 Li\n0.064296 0.837774 0.670047 Li\n0.387989 0.174790 0.820379 Li\n0.583610 0.855985 0.174795 Li\n0.249744 0.496050 0.253894 Li\n0.825702 0.404807 0.553265 Li\n0.914772 0.138559 0.325307 Li\n0.481606 0.984028 0.492755 Mn\n0.506963 0.507492 0.508320 Mn\n0.018554 0.516755 0.996881 Mn\n0.015827 0.007546 0.009580 Mn\n0.476252 0.767943 0.855637 P\n0.027861 0.230763 0.643238 P\n0.981880 0.760229 0.348749 P\n0.519235 0.236503 0.150612 P\n0.685300 0.921432 0.938788 O\n0.342402 0.666170 0.007771 O\n0.513108 0.615157 0.757257 O\n0.115466 0.119457 0.754664 O\n0.389186 0.880632 0.745296 O\n0.976823 0.368648 0.756189 O\n0.169528 0.346771 0.500864 O\n0.819318 0.089202 0.558109 O\n0.176562 0.916134 0.439169 O\n0.837426 0.648037 0.495315 O\n0.023444 0.613974 0.245004 O\n0.616530 0.131472 0.262352 O\n0.880724 0.863321 0.237765 O\n0.486461 0.390553 0.249076 O\n0.666139 0.337784 0.998827 O\n0.322176 0.084143 0.059329 O\n0.946824 0.729260 0.881018 F\n0.457963 0.725047 0.372240 F\n0.555788 0.268756 0.628058 F\n0.038616 0.272105 0.125810 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.0074295018295483,
"density_atomic": 0.08917372032397755,
"volume": 403.7063819834834,
"volume_molar": 6.753268494485737,
"formula_full": "Li8 Mn4 P4 O16 F4",
"formula_reduced": "Li2MnPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -257.01950927,
"energy_per_atom": -7.139430813055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.50750927,
"band_gap": 3.342,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9995419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.359000Z",
"spacegroup": 1
},
{
"id": "mp-568812",
"created_at": "2022-09-04T14:40:04.435408Z",
"structure_string": "Cd4 H64 C16 N8 Cl16\n1.0\n7.483713 0.000000 0.000000\n0.000000 7.596258 0.000000\n0.000000 0.000000 22.707600\nCd H C N Cl\n4 64 16 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.193607 0.972442 0.288298 H\n0.008812 0.325445 0.214576 H\n0.835062 0.012295 0.599585 H\n0.496387 0.656292 0.398074 H\n0.317551 0.954464 0.160542 H\n0.508812 0.174555 0.214576 H\n0.996387 0.843708 0.398074 H\n0.497787 0.802316 0.158924 H\n0.502498 0.973471 0.254507 H\n0.491188 0.825445 0.785424 H\n0.335062 0.487705 0.599585 H\n0.693607 0.527558 0.288298 H\n0.002213 0.302316 0.841076 H\n0.991188 0.174555 0.714576 H\n0.306393 0.972442 0.788298 H\n0.003613 0.156292 0.601926 H\n0.806393 0.027558 0.711702 H\n0.693607 0.027558 0.211702 H\n0.003613 0.656292 0.898074 H\n0.497502 0.026529 0.745493 H\n0.182449 0.954464 0.660542 H\n0.966212 0.042129 0.431421 H\n0.193607 0.472442 0.211702 H\n0.317551 0.454464 0.339458 H\n0.497502 0.526529 0.754507 H\n0.966212 0.542129 0.068579 H\n0.033788 0.457871 0.931421 H\n0.664938 0.512295 0.400415 H\n0.491188 0.325445 0.714576 H\n0.497787 0.302316 0.341076 H\n0.503613 0.843708 0.898074 H\n0.164938 0.487705 0.099585 H\n0.164938 0.987705 0.400415 H\n0.806393 0.527558 0.788298 H\n0.502498 0.473471 0.245493 H\n0.997502 0.973471 0.754507 H\n0.466212 0.957871 0.068579 H\n0.502213 0.197684 0.841076 H\n0.466212 0.457871 0.431421 H\n0.502213 0.697684 0.658924 H\n0.533788 0.042129 0.931421 H\n0.033788 0.957871 0.568579 H\n0.835062 0.512295 0.900415 H\n0.682449 0.045536 0.839458 H\n0.817551 0.045536 0.339458 H\n0.997787 0.197684 0.341076 H\n0.008812 0.825445 0.285424 H\n0.817551 0.545536 0.160542 H\n0.182449 0.454464 0.839458 H\n0.533788 0.542129 0.568579 H\n0.002498 0.026529 0.245493 H\n0.002498 0.526529 0.254507 H\n0.664938 0.012295 0.099585 H\n0.496387 0.156292 0.101926 H\n0.503613 0.343708 0.601926 H\n0.682449 0.545536 0.660542 H\n0.335062 0.987705 0.900415 H\n0.991188 0.674555 0.785424 H\n0.996387 0.343708 0.101926 H\n0.508812 0.674555 0.285424 H\n0.306393 0.472442 0.711702 H\n0.002213 0.802316 0.658924 H\n0.997787 0.697684 0.158924 H\n0.997502 0.473471 0.745493 H\n0.547104 0.535016 0.286714 C\n0.047104 0.964984 0.286714 C\n0.047104 0.464984 0.213286 C\n0.952896 0.535016 0.786714 C\n0.963849 0.557118 0.160621 C\n0.036151 0.942882 0.660621 C\n0.452896 0.964984 0.786714 C\n0.963849 0.057118 0.339379 C\n0.952896 0.035016 0.713286 C\n0.452896 0.464984 0.713286 C\n0.536151 0.057118 0.839379 C\n0.463849 0.442882 0.339379 C\n0.547104 0.035016 0.213286 C\n0.463849 0.942882 0.160621 C\n0.036151 0.442882 0.839379 C\n0.536151 0.557118 0.660621 C\n0.526945 0.022076 0.103940 N\n0.973055 0.522076 0.896060 N\n0.526945 0.522076 0.396060 N\n0.473055 0.477924 0.603940 N\n0.473055 0.977924 0.896060 N\n0.973055 0.022076 0.603940 N\n0.026945 0.977924 0.396060 N\n0.026945 0.477924 0.103940 N\n0.028547 0.443802 0.612762 Cl\n0.214435 0.787252 0.516786 Cl\n0.785565 0.212748 0.483214 Cl\n0.285565 0.787252 0.016786 Cl\n0.528547 0.056198 0.612762 Cl\n0.285565 0.287252 0.483214 Cl\n0.785565 0.712748 0.016786 Cl\n0.714435 0.712748 0.516786 Cl\n0.528547 0.556198 0.887238 Cl\n0.971453 0.556198 0.387238 Cl\n0.471453 0.943802 0.387238 Cl\n0.214435 0.287252 0.983214 Cl\n0.471453 0.443802 0.112762 Cl\n0.714435 0.212748 0.983214 Cl\n0.971453 0.056198 0.112762 Cl\n0.028547 0.943802 0.887238 Cl\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 1.7824063850780298,
"density_atomic": 0.08366343456937894,
"volume": 1290.8865211652248,
"volume_molar": 7.198055866336762,
"formula_full": "Cd4 H64 C16 N8 Cl16",
"formula_reduced": "CdH16C4(NCl2)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -526.05014965,
"energy_per_atom": -4.870834718981481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -513.33814965,
"band_gap": 3.3931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.489000Z",
"spacegroup": 61
},
{
"id": "mp-729187",
"created_at": "2022-09-04T14:40:08.902996Z",
"structure_string": "Zn8 C16 N64 O4\n1.0\n7.115686 0.000000 0.000000\n0.000000 11.577172 0.000000\n0.000000 2.991219 22.311748\nZn C N O\n8 16 64 4\ndirect\n0.691016 0.049894 0.905163 Zn\n0.808984 0.549894 0.405163 Zn\n0.308984 0.950106 0.094837 Zn\n0.191016 0.450106 0.594837 Zn\n0.589423 0.480227 0.562014 Zn\n0.910577 0.980227 0.062014 Zn\n0.410577 0.519773 0.437986 Zn\n0.089423 0.019773 0.937986 Zn\n0.548595 0.389205 0.212144 C\n0.951405 0.889205 0.712144 C\n0.451405 0.610795 0.787856 C\n0.048595 0.110795 0.287856 C\n0.588565 0.464860 0.159930 C\n0.911435 0.964860 0.659930 C\n0.411435 0.535140 0.840070 C\n0.088565 0.035140 0.340070 C\n0.482611 0.502119 0.205082 C\n0.017389 0.002119 0.705082 C\n0.517389 0.497881 0.794918 C\n0.982611 0.997881 0.294918 C\n0.791888 0.489406 0.068419 C\n0.708112 0.989406 0.568419 C\n0.208112 0.510594 0.931581 C\n0.291888 0.010594 0.431581 C\n0.678586 0.480345 0.108165 N\n0.821414 0.980345 0.608165 N\n0.321414 0.519655 0.891835 N\n0.178586 0.019655 0.391835 N\n0.523198 0.902087 0.752049 N\n0.976802 0.402087 0.252049 N\n0.476802 0.097913 0.247951 N\n0.023198 0.597913 0.747951 N\n0.589777 0.080385 0.109280 N\n0.910223 0.580385 0.609280 N\n0.410223 0.919615 0.890720 N\n0.089777 0.419615 0.390720 N\n0.623339 0.426937 0.401941 N\n0.876661 0.926937 0.901941 N\n0.376661 0.573063 0.598059 N\n0.123339 0.073063 0.098059 N\n0.670201 0.586465 0.486025 N\n0.829799 0.086465 0.986025 N\n0.329799 0.413535 0.513975 N\n0.170201 0.913535 0.013975 N\n0.602254 0.191570 0.864022 N\n0.897746 0.691570 0.364022 N\n0.397746 0.808430 0.135978 N\n0.102254 0.308430 0.635978 N\n0.620656 0.800830 0.004363 N\n0.879344 0.300830 0.504363 N\n0.379344 0.199170 0.995637 N\n0.120656 0.699170 0.495637 N\n0.615367 0.707609 0.997188 N\n0.884633 0.207609 0.497188 N\n0.384633 0.292391 0.002812 N\n0.115367 0.792391 0.502812 N\n0.680519 0.149345 0.124215 N\n0.819481 0.649345 0.624215 N\n0.319481 0.850655 0.875785 N\n0.180519 0.350655 0.375785 N\n0.498667 0.003042 0.262683 N\n0.001333 0.503042 0.762683 N\n0.501333 0.996958 0.737317 N\n0.998667 0.496958 0.237317 N\n0.619915 0.343514 0.373311 N\n0.880085 0.843514 0.873311 N\n0.380085 0.656486 0.626689 N\n0.119915 0.156486 0.126689 N\n0.614456 0.263364 0.348230 N\n0.885544 0.763364 0.848230 N\n0.385544 0.736636 0.651770 N\n0.114456 0.236636 0.151770 N\n0.652427 0.693608 0.486368 N\n0.847573 0.193608 0.986368 N\n0.347573 0.306392 0.513632 N\n0.152427 0.806392 0.013632 N\n0.636024 0.792380 0.484825 N\n0.863976 0.292380 0.984825 N\n0.363976 0.207620 0.515175 N\n0.136024 0.707620 0.015175 N\n0.693154 0.222210 0.818030 N\n0.806846 0.722210 0.318030 N\n0.306846 0.777790 0.181970 N\n0.193154 0.277790 0.681970 N\n0.773698 0.257111 0.774757 N\n0.726302 0.757111 0.274757 N\n0.226302 0.742889 0.225243 N\n0.273698 0.242889 0.725243 N\n0.682874 0.358431 0.613641 O\n0.817126 0.858431 0.113641 O\n0.317126 0.641569 0.386359 O\n0.182874 0.141569 0.886359 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Zn",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Zn",
"density": 1.5140369122349973,
"density_atomic": 0.05005355984802488,
"volume": 1838.0311066652403,
"volume_molar": 12.031393527822447,
"formula_full": "Zn8 C16 N64 O4",
"formula_reduced": "Zn2C4N16O",
"formula_anonymous": "AB2C4D16",
"energy": -670.88619336,
"energy_per_atom": -7.292241232173913,
"energy_above_hull": null,
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"energy_uncorrected": -645.03419336,
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"updated_at": "2021-11-28T01:34:53.729000Z",
"spacegroup": 14
},
{
"id": "mp-1198370",
"created_at": "2022-09-04T14:40:11.501569Z",
"structure_string": "Ca44 Sn12 C32\n1.0\n10.723327 0.000000 0.000000\n0.000000 13.250632 0.000000\n0.000000 3.860345 13.747271\nCa Sn C\n44 12 32\ndirect\n0.753313 0.981412 0.273986 Ca\n0.253313 0.018588 0.226014 Ca\n0.246687 0.018588 0.726014 Ca\n0.746687 0.981412 0.773986 Ca\n0.270095 0.974316 0.485556 Ca\n0.770095 0.025684 0.014444 Ca\n0.729905 0.025684 0.514444 Ca\n0.229905 0.974316 0.985556 Ca\n0.504243 0.892207 0.146362 Ca\n0.004243 0.107793 0.353638 Ca\n0.495757 0.107793 0.853638 Ca\n0.995757 0.892207 0.646362 Ca\n0.003622 0.856021 0.164866 Ca\n0.503622 0.143979 0.335134 Ca\n0.996378 0.143979 0.835134 Ca\n0.496378 0.856021 0.664866 Ca\n0.701030 0.739301 0.039523 Ca\n0.201030 0.260699 0.460477 Ca\n0.298970 0.260699 0.960477 Ca\n0.798970 0.739301 0.539523 Ca\n0.302181 0.734495 0.342379 Ca\n0.802181 0.265505 0.157621 Ca\n0.697819 0.265505 0.657621 Ca\n0.197819 0.734495 0.842379 Ca\n0.342557 0.694401 0.072171 Ca\n0.842557 0.305599 0.427829 Ca\n0.657443 0.305599 0.927829 Ca\n0.157443 0.694401 0.572171 Ca\n0.006648 0.609698 0.094956 Ca\n0.506648 0.390302 0.405044 Ca\n0.993352 0.390302 0.905044 Ca\n0.493352 0.609698 0.594956 Ca\n0.247985 0.495507 0.270077 Ca\n0.747985 0.504493 0.229923 Ca\n0.752015 0.504493 0.729923 Ca\n0.252015 0.495507 0.770077 Ca\n0.492339 0.389874 0.148842 Ca\n0.992339 0.610126 0.351158 Ca\n0.507661 0.610126 0.851158 Ca\n0.007661 0.389874 0.648842 Ca\n0.163321 0.297327 0.171372 Ca\n0.663321 0.702673 0.328628 Ca\n0.836679 0.702673 0.828628 Ca\n0.336679 0.297327 0.671372 Ca\n0.518554 0.865523 0.415628 Sn\n0.018554 0.134477 0.084372 Sn\n0.481446 0.134477 0.584372 Sn\n0.981446 0.865523 0.915628 Sn\n0.019535 0.855644 0.400586 Sn\n0.519535 0.144356 0.099414 Sn\n0.980465 0.144356 0.599414 Sn\n0.480465 0.855644 0.900586 Sn\n0.248532 0.498064 0.000398 Sn\n0.748532 0.501936 0.499602 Sn\n0.751468 0.501936 0.999602 Sn\n0.251468 0.498064 0.500398 Sn\n0.345103 0.320639 0.296751 C\n0.845103 0.679361 0.203249 C\n0.654897 0.679361 0.703249 C\n0.154897 0.320639 0.796751 C\n0.795122 0.774250 0.183493 C\n0.295122 0.225750 0.316507 C\n0.204878 0.225750 0.816507 C\n0.704878 0.774250 0.683493 C\n0.739665 0.867028 0.158349 C\n0.239665 0.132972 0.341651 C\n0.260335 0.132972 0.841651 C\n0.760335 0.867028 0.658349 C\n0.270077 0.859568 0.158332 C\n0.770077 0.140432 0.341668 C\n0.729923 0.140432 0.841668 C\n0.229923 0.859568 0.658332 C\n0.210691 0.768181 0.179793 C\n0.710691 0.231819 0.320207 C\n0.789309 0.231819 0.820207 C\n0.289309 0.768181 0.679793 C\n0.158463 0.674111 0.208767 C\n0.658463 0.325889 0.291233 C\n0.841537 0.325889 0.791233 C\n0.341537 0.674111 0.708767 C\n0.490257 0.567589 0.235846 C\n0.990257 0.432411 0.264154 C\n0.509743 0.432411 0.764154 C\n0.009743 0.567589 0.735846 C\n0.516795 0.664012 0.201454 C\n0.016795 0.335988 0.298546 C\n0.483205 0.335988 0.798546 C\n0.983205 0.664012 0.701454 C\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"C"
],
"chemical_system": "C-Ca-Sn",
"density": 3.036782609760906,
"density_atomic": 0.045050543591932994,
"volume": 1953.3615575674826,
"volume_molar": 13.367520744141164,
"formula_full": "Ca44 Sn12 C32",
"formula_reduced": "Ca11Sn3C8",
"formula_anonymous": "A3B8C11",
"energy": -462.31344988,
"energy_per_atom": -5.253561930454546,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -462.31344988,
"band_gap": 0.6589000000000005,
"is_gap_direct": true,
"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:47.783000Z",
"spacegroup": 14
},
{
"id": "mp-1111211",
"created_at": "2022-09-04T14:40:04.455611Z",
"structure_string": "K2 Rb1 In1 Br6\n1.0\n0.000000 5.929929 5.929929\n5.929929 0.000000 5.929929\n5.929929 5.929929 0.000000\nK Rb In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.772312 0.227689 0.227688 Br\n0.227688 0.227688 0.772312 Br\n0.227688 0.772312 0.772312 Br\n0.227688 0.772312 0.227689 Br\n0.772312 0.227689 0.772312 Br\n0.772312 0.772312 0.227688 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"In",
"Br"
],
"chemical_system": "Br-In-K-Rb",
"density": 3.017770408565177,
"density_atomic": 0.02397847305158336,
"volume": 417.04073393195796,
"volume_molar": 25.114780023919597,
"formula_full": "K2 Rb1 In1 Br6",
"formula_reduced": "K2RbInBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.17318499,
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"formula_reduced": "In2Hg5Te8",
"formula_anonymous": "A2B5C8",
"energy": -38.86018893,
"energy_per_atom": -2.590679262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.48418893,
"band_gap": 0.0053,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.366000Z",
"spacegroup": 119
}
]
}