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{
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"results": [
{
"id": "mp-1184744",
"created_at": "2022-09-04T14:45:39.957745Z",
"structure_string": "Hf1 Mg16 Al12\n1.0\n5.241307 -7.518085 0.000000\n5.241307 7.518085 0.000000\n-5.542570 0.000000 7.298823\nHf Mg Al\n1 16 12\ndirect\n0.371328 0.371328 0.371328 Hf\n0.278553 0.604394 0.604394 Mg\n0.003113 0.003113 0.003113 Mg\n0.655894 0.995395 0.995395 Mg\n0.720117 0.315522 0.315522 Mg\n0.001423 0.688657 0.394017 Mg\n0.394017 0.001423 0.688657 Mg\n0.604394 0.604394 0.278553 Mg\n0.995395 0.995395 0.655894 Mg\n0.688657 0.394017 0.001423 Mg\n0.315522 0.720117 0.315522 Mg\n0.315522 0.315522 0.720117 Mg\n0.688657 0.001423 0.394017 Mg\n0.995395 0.655894 0.995395 Mg\n0.604394 0.278553 0.604394 Mg\n0.394017 0.688657 0.001423 Mg\n0.001423 0.394017 0.688657 Mg\n0.173764 0.809207 0.809207 Al\n0.805025 0.623712 0.623712 Al\n0.008249 0.366261 0.189272 Al\n0.366261 0.189272 0.008249 Al\n0.623712 0.805025 0.623712 Al\n0.189272 0.366261 0.008249 Al\n0.809207 0.173764 0.809207 Al\n0.809207 0.809207 0.173764 Al\n0.189272 0.008249 0.366261 Al\n0.623712 0.623712 0.805025 Al\n0.366261 0.008249 0.189272 Al\n0.008249 0.189272 0.366261 Al\n",
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{
"id": "mp-1193131",
"created_at": "2022-09-04T14:45:40.039332Z",
"structure_string": "Cs4 Pb2 N4 Cl4 O12\n1.0\n-2.884099 2.884099 16.584073\n2.884099 -2.884099 16.584073\n2.884099 2.884099 -16.584073\nCs Pb N Cl O\n4 2 4 4 12\ndirect\n0.822809 0.322809 0.500000 Cs\n0.072809 0.072809 0.000000 Cs\n0.927191 0.927191 0.000000 Cs\n0.677191 0.177191 0.500000 Cs\n0.250000 0.750000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.402146 0.402146 0.000000 N\n0.152146 0.652146 0.500000 N\n0.347854 0.847854 0.500000 N\n0.597854 0.597854 0.000000 N\n0.259479 0.259479 0.000000 Cl\n0.009479 0.509479 0.500000 Cl\n0.490521 0.990521 0.500000 Cl\n0.740521 0.740521 0.000000 Cl\n0.612792 0.421851 0.190941 O\n0.230910 0.421851 0.809059 O\n0.171851 0.862792 0.690941 O\n0.171851 0.480910 0.309059 O\n0.137208 0.828149 0.309059 O\n0.519090 0.828149 0.690941 O\n0.578149 0.387208 0.809059 O\n0.578149 0.769090 0.190941 O\n0.364432 0.364432 0.000000 O\n0.114432 0.614432 0.500000 O\n0.385568 0.885568 0.500000 O\n0.635568 0.635568 0.000000 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Pb",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-N-O-Pb",
"density": 4.020095591803303,
"density_atomic": 0.04711962526885827,
"volume": 551.7870707088073,
"volume_molar": 12.780536189832732,
"formula_full": "Cs4 Pb2 N4 Cl4 O12",
"formula_reduced": "Cs2PbN2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -149.36995824,
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"updated_at": "2021-11-28T01:37:02.347000Z",
"spacegroup": 141
},
{
"id": "mp-2706",
"created_at": "2022-09-04T14:45:41.121553Z",
"structure_string": "Sn1 F4\n1.0\n-2.079195 2.079195 4.183755\n2.079195 -2.079195 4.183755\n2.079195 2.079195 -4.183755\nSn F\n1 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.771841 0.771841 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.228159 0.228159 0.000000 F\n",
"nsites": 5,
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"elements": [
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"F"
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"density": 4.468959589894858,
"density_atomic": 0.06911197826114289,
"volume": 72.34635913773532,
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"formula_full": "Sn1 F4",
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"formula_anonymous": "AB4",
"energy": -25.20306045,
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"spacegroup": 139
},
{
"id": "mp-1210397",
"created_at": "2022-09-04T14:45:39.734353Z",
"structure_string": "Na3 Mg4 Mo6 O24\n1.0\n7.106106 0.000000 0.000000\n-2.063333 8.568421 0.000000\n-2.731648 -3.800505 9.354486\nNa Mg Mo O\n3 4 6 24\ndirect\n0.285944 0.291590 0.801224 Na\n0.714056 0.708410 0.198776 Na\n0.000000 0.500000 0.500000 Na\n0.042538 0.199575 0.017216 Mg\n0.957462 0.800425 0.982784 Mg\n0.624163 0.043760 0.397398 Mg\n0.375837 0.956240 0.602602 Mg\n0.594165 0.256986 0.130753 Mo\n0.405835 0.743014 0.869247 Mo\n0.117487 0.094542 0.333881 Mo\n0.882513 0.905458 0.666119 Mo\n0.215085 0.664074 0.261067 Mo\n0.784915 0.335926 0.738933 Mo\n0.175272 0.309544 0.422539 O\n0.824728 0.690456 0.577461 O\n0.162716 0.445181 0.170795 O\n0.837284 0.554819 0.829205 O\n0.565756 0.147059 0.248010 O\n0.434244 0.852941 0.751990 O\n0.535846 0.219235 0.731900 O\n0.464154 0.780765 0.268100 O\n0.077997 0.056828 0.146042 O\n0.922003 0.943172 0.853958 O\n0.120942 0.005597 0.647946 O\n0.879058 0.994403 0.352054 O\n0.732563 0.473110 0.240820 O\n0.267437 0.526890 0.759180 O\n0.346125 0.236464 0.010725 O\n0.653875 0.763536 0.989275 O\n0.329941 0.030554 0.421894 O\n0.670059 0.969446 0.578106 O\n0.216662 0.708965 0.441017 O\n0.783338 0.291035 0.558983 O\n0.753781 0.188373 0.034036 O\n0.246219 0.811627 0.965964 O\n0.022995 0.730646 0.160095 O\n0.977005 0.269354 0.839905 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-Na-O",
"density": 3.2821897503242923,
"density_atomic": 0.06496049361459601,
"volume": 569.5769527170966,
"volume_molar": 9.270466440308702,
"formula_full": "Na3 Mg4 Mo6 O24",
"formula_reduced": "Na3Mg4(MoO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -278.3117012,
"energy_per_atom": -7.52193787027027,
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"updated_at": "2021-11-28T01:37:08.996000Z",
"spacegroup": 2
},
{
"id": "mp-1220282",
"created_at": "2022-09-04T14:45:39.739586Z",
"structure_string": "Nd2 Co1 Si3\n1.0\n2.016383 -3.492477 0.000000\n2.016383 3.492477 0.000000\n0.000000 0.000000 8.527530\nNd Co Si\n2 1 3\ndirect\n0.333333 0.666667 0.246685 Nd\n0.333333 0.666667 0.753315 Nd\n0.666667 0.333333 0.000000 Co\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 6,
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"density_atomic": 0.04995643249115987,
"volume": 120.10465321081004,
"volume_molar": 12.054785459441401,
"formula_full": "Nd2 Co1 Si3",
"formula_reduced": "Nd2CoSi3",
"formula_anonymous": "AB2C3",
"energy": -36.2663302,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:08.303000Z",
"spacegroup": 187
},
{
"id": "mp-11116",
"created_at": "2022-09-04T14:45:39.743331Z",
"structure_string": "Cs2 Y2 Cd2 Se6\n1.0\n2.154179 -8.190787 0.000000\n2.154179 8.190787 0.000000\n0.000000 0.000000 11.228435\nCs Y Cd Se\n2 2 2 6\ndirect\n0.744184 0.255816 0.250000 Cs\n0.255816 0.744184 0.750000 Cs\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.460575 0.539425 0.250000 Cd\n0.539425 0.460575 0.750000 Cd\n0.060426 0.939574 0.250000 Se\n0.939574 0.060426 0.750000 Se\n0.616841 0.383159 0.545332 Se\n0.616841 0.383159 0.954668 Se\n0.383159 0.616841 0.045332 Se\n0.383159 0.616841 0.454668 Se\n",
"nsites": 12,
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"Y",
"Cd",
"Se"
],
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"density": 4.786701643970068,
"density_atomic": 0.03028479239901962,
"volume": 396.23847645686567,
"volume_molar": 19.88503233125993,
"formula_full": "Cs2 Y2 Cd2 Se6",
"formula_reduced": "CsYCdSe3",
"formula_anonymous": "ABCD3",
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"spacegroup": 63
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{
"id": "mp-1104661",
"created_at": "2022-09-04T14:45:39.743527Z",
"structure_string": "Ca9 Pd6\n1.0\n6.207340 -4.505835 0.000000\n6.207340 4.505835 0.000000\n2.936607 0.000000 7.085899\nCa Pd\n9 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.794430 0.794430 0.794430 Ca\n0.205570 0.205570 0.205570 Ca\n0.331969 0.607476 0.840196 Ca\n0.840196 0.331969 0.607476 Ca\n0.607475 0.840196 0.331969 Ca\n0.668031 0.392524 0.159804 Ca\n0.159804 0.668031 0.392524 Ca\n0.392524 0.159804 0.668031 Ca\n0.153298 0.957749 0.588662 Pd\n0.588662 0.153298 0.957749 Pd\n0.957749 0.588662 0.153298 Pd\n0.846702 0.042251 0.411338 Pd\n0.411338 0.846702 0.042251 Pd\n0.042251 0.411338 0.846702 Pd\n",
"nsites": 15,
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"volume": 396.37455878670545,
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"formula_full": "Ca9 Pd6",
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{
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"structure_string": "La4 Ta4 O18\n1.0\n3.928106 0.000000 0.000000\n0.000000 6.808797 0.000000\n0.000000 6.050963 14.530529\nLa Ta O\n4 4 18\ndirect\n0.494074 0.186812 0.804473 La\n0.005926 0.186812 0.304473 La\n0.505926 0.813188 0.195527 La\n0.994074 0.813188 0.695527 La\n0.004152 0.195601 0.037899 Ta\n0.495848 0.195601 0.537899 Ta\n0.995848 0.804399 0.962101 Ta\n0.504152 0.804399 0.462101 Ta\n0.998873 0.844337 0.079627 O\n0.501127 0.844337 0.579627 O\n0.001127 0.155663 0.920373 O\n0.498873 0.155663 0.420373 O\n0.501785 0.161977 0.046831 O\n0.998215 0.161977 0.546831 O\n0.498215 0.838023 0.953169 O\n0.001785 0.838023 0.453169 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.497965 0.080565 0.674300 O\n0.002035 0.080565 0.174300 O\n0.502035 0.919435 0.325700 O\n0.997965 0.919435 0.825700 O\n0.992191 0.437572 0.720997 O\n0.507809 0.437572 0.220997 O\n0.007809 0.562428 0.279003 O\n0.492191 0.562428 0.779003 O\n",
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"volume": 388.6288258062318,
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"formula_full": "La4 Ta4 O18",
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{
"id": "mp-1078558",
"created_at": "2022-09-04T14:45:39.747218Z",
"structure_string": "Na2 Cl6\n1.0\n5.527005 0.000000 0.000000\n0.000000 5.527005 0.000000\n0.000000 0.000000 5.527005\nNa Cl\n2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.750000 Cl\n0.000000 0.250000 0.500000 Cl\n0.750000 0.500000 0.000000 Cl\n0.500000 0.000000 0.250000 Cl\n0.000000 0.750000 0.500000 Cl\n0.250000 0.500000 0.000000 Cl\n",
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"volume": 168.8377563993495,
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"formula_full": "Na2 Cl6",
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{
"id": "mp-1078587",
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"structure_string": "Lu2 Cu4 Sn4\n1.0\n4.305265 0.000000 0.000000\n0.000000 4.305265 0.000000\n0.000000 0.000000 10.958141\nLu Cu Sn\n2 4 4\ndirect\n0.000000 0.500000 0.232697 Lu\n0.500000 0.000000 0.767303 Lu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.641896 Cu\n0.500000 0.000000 0.358104 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.867536 Sn\n0.500000 0.000000 0.132464 Sn\n",
"nsites": 10,
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"formula_full": "Lu2 Cu4 Sn4",
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"energy": -43.86597192,
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{
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"created_at": "2022-09-04T14:45:39.755124Z",
"structure_string": "Si12 N16\n1.0\n4.575788 0.000000 0.000000\n0.000000 5.577785 0.000000\n0.000000 0.000000 9.523794\nSi N\n12 16\ndirect\n0.560179 0.750000 0.092280 Si\n0.060179 0.250000 0.407720 Si\n0.491157 0.750000 0.774103 Si\n0.439821 0.250000 0.907720 Si\n0.008843 0.750000 0.274103 Si\n0.939821 0.750000 0.592280 Si\n0.991157 0.250000 0.725897 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.508843 0.250000 0.225897 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.312485 0.750000 0.591715 N\n0.187515 0.750000 0.091715 N\n0.242108 0.004750 0.337447 N\n0.243493 0.250000 0.571389 N\n0.757892 0.504750 0.662553 N\n0.757892 0.995250 0.662553 N\n0.742108 0.504750 0.162553 N\n0.756507 0.750000 0.428611 N\n0.257892 0.495250 0.837447 N\n0.742108 0.995250 0.162553 N\n0.256507 0.250000 0.071389 N\n0.257892 0.004750 0.837447 N\n0.687515 0.250000 0.408285 N\n0.743493 0.750000 0.928611 N\n0.242108 0.495250 0.337447 N\n0.812485 0.250000 0.908285 N\n",
"nsites": 28,
"nelements": 2,
"elements": [
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"N"
],
"chemical_system": "N-Si",
"density": 3.833340559266036,
"density_atomic": 0.11519148398866004,
"volume": 243.07352445217603,
"volume_molar": 5.227939211715378,
"formula_full": "Si12 N16",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy": -226.82056484,
"energy_per_atom": -8.100734458571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.04456484,
"band_gap": 3.5562000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.185000Z",
"spacegroup": 62
},
{
"id": "mp-754084",
"created_at": "2022-09-04T14:45:39.832519Z",
"structure_string": "Cu4 O2 F4\n1.0\n0.000000 4.629377 5.078442\n3.363999 0.000000 5.078442\n3.363999 4.629377 0.000000\nCu O F\n4 2 4\ndirect\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.256679 0.256679 0.743321 F\n0.506679 0.506679 0.993321 F\n0.743321 0.743321 0.256679 F\n0.993321 0.993321 0.506679 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "Cu-F-O",
"density": 3.8021597517875496,
"density_atomic": 0.06322096198414844,
"volume": 158.17538496974038,
"volume_molar": 9.525544330549648,
"formula_full": "Cu4 O2 F4",
"formula_reduced": "Cu2OF2",
"formula_anonymous": "AB2C2",
"energy": -48.27842339,
"energy_per_atom": -4.827842339,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -45.05642338999999,
"band_gap": 0.0,
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"total_magnetization": 3.7918996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.269000Z",
"spacegroup": 70
}
]
}