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{
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{
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"spacegroup": 229
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{
"id": "mp-558924",
"created_at": "2022-09-04T14:40:55.902271Z",
"structure_string": "Na10 Ga6 F28\n1.0\n7.347396 0.000000 0.000000\n0.000000 7.399390 0.000000\n0.000000 7.254758 10.550250\nNa Ga F\n10 6 28\ndirect\n0.235118 0.517945 0.758583 Na\n0.201025 0.011213 0.251297 Na\n0.500000 0.500000 0.000000 Na\n0.764882 0.482055 0.241417 Na\n0.735118 0.482055 0.741417 Na\n0.701025 0.988787 0.248703 Na\n0.264882 0.517945 0.258583 Na\n0.798975 0.988787 0.748703 Na\n0.298975 0.011213 0.751297 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.746894 0.030011 0.540019 F\n0.163460 0.395573 0.138307 F\n0.439908 0.044042 0.128726 F\n0.560092 0.955958 0.871274 F\n0.922161 0.751957 0.000756 F\n0.336540 0.395573 0.638307 F\n0.753106 0.030011 0.040019 F\n0.297736 0.647977 0.389157 F\n0.009121 0.312516 0.382727 F\n0.543708 0.186111 0.324329 F\n0.246894 0.969989 0.959981 F\n0.253106 0.969989 0.459981 F\n0.043708 0.813889 0.175671 F\n0.939908 0.955958 0.371274 F\n0.509121 0.687484 0.117273 F\n0.490879 0.312516 0.882727 F\n0.577839 0.751957 0.500756 F\n0.836540 0.604427 0.861693 F\n0.077839 0.248043 0.999244 F\n0.422161 0.248043 0.499244 F\n0.797736 0.352023 0.110843 F\n0.702264 0.352023 0.610843 F\n0.456292 0.813889 0.675671 F\n0.663460 0.604427 0.361693 F\n0.060092 0.044042 0.628726 F\n0.990879 0.687484 0.617273 F\n0.202264 0.647977 0.889157 F\n0.956292 0.186111 0.824329 F\n",
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"formula_full": "Na10 Ga6 F28",
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},
{
"id": "mp-1226626",
"created_at": "2022-09-04T14:40:56.023486Z",
"structure_string": "Ce1 Al1 Ni4\n1.0\n2.519115 -4.186371 0.000000\n2.519115 4.186371 0.000000\n0.000000 0.000000 4.078526\nCe Al Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Al\n0.667599 0.332401 0.000000 Ni\n0.332401 0.667599 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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"volume": 86.02386238984047,
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"formula_full": "Ce1 Al1 Ni4",
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"formula_anonymous": "ABC4",
"energy": -35.80112663,
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"spacegroup": 65
},
{
"id": "mp-1182859",
"created_at": "2022-09-04T14:40:56.049330Z",
"structure_string": "Al1 Zn1 Cu3 Se4\n1.0\n5.715584 0.000000 0.000000\n0.000000 5.715584 0.000000\n0.000000 0.000000 5.715584\nAl Zn Cu Se\n1 1 3 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.248342 0.248342 0.248342 Se\n0.751658 0.751658 0.248342 Se\n0.248342 0.751658 0.751658 Se\n0.751658 0.248342 0.751658 Se\n",
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"density": 5.325970543751921,
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"volume": 186.7161291888043,
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"formula_full": "Al1 Zn1 Cu3 Se4",
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"energy": -35.92861764,
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{
"id": "mp-1197230",
"created_at": "2022-09-04T14:40:54.962642Z",
"structure_string": "Ca10 C10 O30\n1.0\n6.393639 0.000000 0.000000\n-2.150155 7.390590 0.000000\n-1.975843 -1.447577 12.504072\nCa C O\n10 10 30\ndirect\n0.663694 0.350280 0.442551 Ca\n0.336306 0.649720 0.557449 Ca\n0.227223 0.120131 0.618621 Ca\n0.772777 0.879869 0.381379 Ca\n0.973198 0.518175 0.212474 Ca\n0.026802 0.481825 0.787526 Ca\n0.089648 0.071262 0.172289 Ca\n0.910352 0.928738 0.827711 Ca\n0.487410 0.248945 0.978512 Ca\n0.512590 0.751055 0.021488 Ca\n0.501900 0.479726 0.210705 C\n0.498100 0.520274 0.789295 C\n0.123678 0.321654 0.400973 C\n0.876322 0.678346 0.599027 C\n0.941890 0.262848 0.993862 C\n0.058110 0.737152 0.006138 C\n0.449974 0.971099 0.799403 C\n0.550026 0.028901 0.200597 C\n0.783424 0.160873 0.615596 C\n0.216576 0.839127 0.384404 C\n0.095222 0.188366 0.978483 O\n0.904778 0.811634 0.021517 O\n0.577566 0.495308 0.119882 O\n0.422434 0.504692 0.880118 O\n0.297368 0.405271 0.212167 O\n0.702632 0.594729 0.787833 O\n0.851535 0.118046 0.528575 O\n0.148465 0.881954 0.471425 O\n0.648863 0.540111 0.298122 O\n0.351137 0.459889 0.701878 O\n0.297030 0.336314 0.473908 O\n0.702970 0.663686 0.526092 O\n0.042032 0.459673 0.397588 O\n0.957968 0.540327 0.602412 O\n0.864041 0.246005 0.083241 O\n0.135959 0.753995 0.916759 O\n0.326835 0.080842 0.803720 O\n0.673165 0.919158 0.196280 O\n0.449093 0.879531 0.711794 O\n0.550907 0.120469 0.288206 O\n0.581481 0.963723 0.888103 O\n0.418519 0.036277 0.111897 O\n0.602763 0.203928 0.607516 O\n0.397237 0.796072 0.392484 O\n0.853863 0.344292 0.922314 O\n0.146137 0.655708 0.077686 O\n0.030903 0.177196 0.335944 O\n0.969097 0.822804 0.664056 O\n0.912493 0.172645 0.707643 O\n0.087507 0.827355 0.292357 O\n",
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{
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"created_at": "2022-09-04T14:40:54.969351Z",
"structure_string": "Ti2 Mn1 Ir1\n1.0\n0.000000 3.045997 3.045997\n3.045997 0.000000 3.045997\n3.045997 3.045997 0.000000\nTi Mn Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1201103",
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"structure_string": "Ti2 C14 N24 O24\n1.0\n13.841140 0.000000 0.000000\n0.000000 9.566254 0.000000\n0.000000 3.427641 9.736035\nTi C N O\n2 14 24 24\ndirect\n0.997401 0.159172 0.873855 Ti\n0.497401 0.840828 0.126145 Ti\n0.014665 0.162571 0.624131 C\n0.514665 0.837429 0.375869 C\n0.050701 0.985918 0.113761 C\n0.550701 0.014082 0.886239 C\n0.106001 0.391568 0.859477 C\n0.606001 0.608432 0.140523 C\n0.877429 0.690243 0.924075 C\n0.377429 0.309757 0.075925 C\n0.776085 0.131246 0.258199 C\n0.276085 0.868754 0.741801 C\n0.092413 0.501375 0.229066 C\n0.592413 0.498625 0.770934 C\n0.810142 0.580141 0.460938 C\n0.310142 0.419859 0.539062 C\n0.825135 0.797264 0.951188 N\n0.325135 0.202736 0.048812 N\n0.855026 0.546298 0.987850 N\n0.355026 0.453702 0.012150 N\n0.951889 0.727118 0.833425 N\n0.451889 0.272882 0.166575 N\n0.864242 0.190979 0.264152 N\n0.364242 0.809021 0.735848 N\n0.748693 0.101085 0.143093 N\n0.248693 0.898915 0.856907 N\n0.715102 0.100272 0.366949 N\n0.215102 0.899728 0.633051 N\n0.111652 0.608152 0.106867 N\n0.611652 0.391848 0.893133 N\n0.104775 0.356731 0.241555 N\n0.604775 0.643269 0.758445 N\n0.061402 0.539283 0.337650 N\n0.561402 0.460717 0.662350 N\n0.792574 0.719411 0.376457 N\n0.292574 0.280589 0.623543 N\n0.774373 0.462488 0.431429 N\n0.274373 0.537512 0.568571 N\n0.864275 0.561080 0.574988 N\n0.364275 0.438920 0.425012 N\n0.879608 0.137050 0.888117 O\n0.379608 0.862950 0.111883 O\n0.995089 0.285220 0.643720 O\n0.495089 0.714780 0.356280 O\n0.033747 0.050189 0.731104 O\n0.533747 0.949811 0.268896 O\n0.013842 0.155900 0.502412 O\n0.513842 0.844100 0.497588 O\n0.025239 0.119125 0.100161 O\n0.525239 0.880875 0.899839 O\n0.056194 0.952889 0.002533 O\n0.556194 0.047111 0.997467 O\n0.067809 0.892606 0.232958 O\n0.567809 0.107394 0.767042 O\n0.013202 0.376929 0.873320 O\n0.513202 0.623071 0.126680 O\n0.154888 0.281007 0.850348 O\n0.654888 0.718993 0.149652 O\n0.152819 0.507459 0.855179 O\n0.652819 0.492541 0.144821 O\n0.762570 0.157612 0.641898 O\n0.262570 0.842388 0.358102 O\n0.964318 0.860369 0.482671 O\n0.464318 0.139631 0.517329 O\n",
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{
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"structure_string": "Li2 Mn2 F6\n1.0\n2.953601 -5.115788 0.000000\n2.953601 5.115788 0.000000\n0.000000 0.000000 5.897964\nLi Mn F\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.154403 0.845597 0.750000 F\n0.154403 0.308806 0.750000 F\n0.308806 0.154403 0.250000 F\n0.691194 0.845597 0.750000 F\n0.845597 0.691194 0.250000 F\n0.845597 0.154403 0.250000 F\n",
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{
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"created_at": "2022-09-04T14:40:54.978095Z",
"structure_string": "Li4 Cr4 P4 O20\n1.0\n6.763543 -0.002250 -0.168207\n-3.015523 6.298297 0.043798\n0.008667 0.001460 8.061367\nLi Cr P O\n4 4 4 20\ndirect\n0.700263 0.191524 0.572530 Li\n0.220430 0.283585 0.072770 Li\n0.299737 0.808476 0.427470 Li\n0.779570 0.716415 0.927230 Li\n0.242864 0.495376 0.744245 Cr\n0.244230 0.998848 0.755825 Cr\n0.757136 0.504624 0.255755 Cr\n0.755770 0.001152 0.244175 Cr\n0.237195 0.751499 0.087571 P\n0.737400 0.755435 0.587099 P\n0.762805 0.248501 0.912429 P\n0.262600 0.244565 0.412901 P\n0.556330 0.084397 0.821586 O\n0.644185 0.882552 0.474584 O\n0.081883 0.640162 0.232995 O\n0.736346 0.740473 0.176006 O\n0.935376 0.912276 0.690796 O\n0.717072 0.414319 0.013062 O\n0.064624 0.087724 0.309204 O\n0.443670 0.915603 0.178414 O\n0.131789 0.864550 0.974132 O\n0.263654 0.259527 0.823994 O\n0.760297 0.256286 0.316656 O\n0.239703 0.743714 0.683344 O\n0.430293 0.374606 0.281071 O\n0.569707 0.625394 0.718929 O\n0.805718 0.609255 0.482025 O\n0.194282 0.390744 0.517975 O\n0.355815 0.117448 0.525416 O\n0.868211 0.135450 0.025868 O\n0.282928 0.585681 0.986938 O\n0.918117 0.359838 0.767005 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.2868028459436878,
"density_atomic": 0.09319681461464907,
"volume": 343.3593748060366,
"volume_molar": 6.461745269836094,
"formula_full": "Li4 Cr4 P4 O20",
"formula_reduced": "LiCrPO5",
"formula_anonymous": "ABCD5",
"energy": -245.3139844,
"energy_per_atom": -7.6660620125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.5779844,
"band_gap": 0.1793,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.284000Z",
"spacegroup": 2
},
{
"id": "mp-729507",
"created_at": "2022-09-04T14:40:54.979385Z",
"structure_string": "Ir4 Cl12\n1.0\n0.000000 5.061788 10.580999\n3.621133 0.000000 10.580999\n3.621133 5.061788 0.000000\nIr Cl\n4 12\ndirect\n0.956043 0.956803 0.791286 Ir\n0.036547 0.049079 0.207259 Ir\n0.208296 0.212865 0.035934 Ir\n0.797698 0.788912 0.956689 Ir\n0.651644 0.097362 0.101107 Cl\n0.454560 0.970235 0.257800 Cl\n0.532739 0.041695 0.753607 Cl\n0.958338 0.465390 0.815557 Cl\n0.751601 0.172202 0.533814 Cl\n0.093845 0.656634 0.648771 Cl\n0.346651 0.900244 0.910222 Cl\n0.908696 0.337640 0.347538 Cl\n0.263142 0.812389 0.460011 Cl\n0.030536 0.539381 0.183981 Cl\n0.184763 0.740478 0.042665 Cl\n0.814402 0.260437 0.958267 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ir",
"Cl"
],
"chemical_system": "Cl-Ir",
"density": 5.112800972923183,
"density_atomic": 0.041249138775318474,
"volume": 387.8868862487291,
"volume_molar": 14.59943392467472,
"formula_full": "Ir4 Cl12",
"formula_reduced": "IrCl3",
"formula_anonymous": "AB3",
"energy": -72.41220145999999,
"energy_per_atom": -4.5257625912499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.04420146,
"band_gap": 1.6759999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.097000Z",
"spacegroup": 5
},
{
"id": "mp-8212",
"created_at": "2022-09-04T14:40:54.982437Z",
"structure_string": "Cd1 Pt3 O6\n1.0\n3.659219 -5.159080 0.000000\n3.659219 5.159080 0.000000\n0.000000 0.000000 3.241460\nCd Pt O\n1 3 6\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.665047 0.923361 0.000000 O\n0.334953 0.076639 0.000000 O\n0.923361 0.665047 0.000000 O\n0.076639 0.334953 0.000000 O\n0.661844 0.338156 0.500000 O\n0.338156 0.661844 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cd",
"Pt",
"O"
],
"chemical_system": "Cd-O-Pt",
"density": 10.768418730291733,
"density_atomic": 0.08170877000744614,
"volume": 122.3858834136005,
"volume_molar": 7.370250169536515,
"formula_full": "Cd1 Pt3 O6",
"formula_reduced": "Cd(PtO2)3",
"formula_anonymous": "AB3C6",
"energy": -59.621348960000006,
"energy_per_atom": -5.962134896,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -55.49934896,
"band_gap": 0.2137000000000002,
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"total_magnetization": 5.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.523000Z",
"spacegroup": 65
}
]
}