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{
"id": "mp-1312729",
"created_at": "2022-09-04T14:44:19.610215Z",
"structure_string": "Li6 Ti2 Cr4 O12\n1.0\n-0.001084 -1.544525 2.521929\n8.582241 -8.295860 -5.071684\n3.490276 4.148879 2.532475\nLi Ti Cr O\n6 2 4 12\ndirect\n0.000007 0.666574 0.834633 Li\n0.499992 0.166771 0.332068 Li\n0.000003 0.998472 0.496149 Li\n0.499856 0.497754 0.994178 Li\n0.000128 0.335447 0.172115 Li\n0.499996 0.834975 0.670776 Li\n0.999295 0.664266 0.336601 Ti\n0.500624 0.169177 0.830031 Ti\n0.500402 0.500438 0.500172 Cr\n0.999648 0.332792 0.666706 Cr\n0.999666 0.000285 0.001357 Cr\n0.500375 0.833034 0.165265 Cr\n0.000046 0.502808 0.265153 O\n0.499048 0.005734 0.769933 O\n0.001001 0.827590 0.396818 O\n0.500028 0.330706 0.901639 O\n0.999800 0.839662 0.936550 O\n0.499747 0.339648 0.437955 O\n0.000256 0.493688 0.728741 O\n0.500212 0.993629 0.230125 O\n0.002049 0.170584 0.591363 O\n0.501162 0.671727 0.098583 O\n0.998940 0.161512 0.067953 O\n0.497719 0.662730 0.575144 O\n",
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{
"id": "mp-1206981",
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"structure_string": "Ba1 Yb2 F8\n1.0\n-0.191445 0.000000 -4.231532\n-3.487432 -5.348824 0.432486\n-3.487432 5.348824 0.432486\nBa Yb F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.685709 0.314291 Yb\n0.500000 0.314291 0.685709 Yb\n0.458933 0.677148 0.939315 F\n0.541067 0.322852 0.060685 F\n0.541067 0.060685 0.322852 F\n0.458933 0.939315 0.677148 F\n0.811987 0.580601 0.580601 F\n0.188013 0.419399 0.419399 F\n0.000000 0.750431 0.249569 F\n0.000000 0.249569 0.750431 F\n",
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"elements": [
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"density": 6.646160398924179,
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"volume": 158.75285442578897,
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"formula_full": "Ba1 Yb2 F8",
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"updated_at": "2021-11-28T01:36:38.076000Z",
"spacegroup": 12
},
{
"id": "mp-1235402",
"created_at": "2022-09-04T14:44:18.499481Z",
"structure_string": "Ba1 Li1 Ti2 Bi2 O1\n1.0\n4.368005 0.000000 0.000000\n0.000000 4.368005 0.000000\n0.000000 0.000000 8.774188\nBa Li Ti Bi O\n1 1 2 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.268990 Bi\n0.000000 0.000000 0.731010 Bi\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Ba-Bi-Li-O-Ti",
"density": 6.685154482432186,
"density_atomic": 0.04181430192468499,
"volume": 167.4068363644632,
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"formula_full": "Ba1 Li1 Ti2 Bi2 O1",
"formula_reduced": "BaLiTi2Bi2O",
"formula_anonymous": "ABCD2E2",
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"updated_at": "2021-11-28T01:36:35.134000Z",
"spacegroup": 123
},
{
"id": "mp-1028318",
"created_at": "2022-09-04T14:44:19.720259Z",
"structure_string": "La1 Mg14 V1\n1.0\n6.559176 0.000000 -0.000000\n-3.279588 5.680413 0.000000\n-0.000000 -0.000000 10.248536\nLa Mg V\n1 14 1\ndirect\n0.166667 0.333333 0.625000 La\n0.166482 0.833240 0.125000 Mg\n0.178003 0.839001 0.625000 Mg\n0.666760 0.333518 0.125000 Mg\n0.660999 0.321997 0.625000 Mg\n0.666760 0.833240 0.125000 Mg\n0.660999 0.839001 0.625000 Mg\n0.333871 0.166129 0.363876 Mg\n0.333871 0.166129 0.886124 Mg\n0.333871 0.667742 0.363876 Mg\n0.333871 0.667742 0.886124 Mg\n0.832258 0.166129 0.363876 Mg\n0.832258 0.166129 0.886124 Mg\n0.833333 0.666667 0.381282 Mg\n0.833333 0.666667 0.868718 Mg\n0.166667 0.333333 0.125000 V\n",
"nsites": 16,
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"elements": [
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"V"
],
"chemical_system": "La-Mg-V",
"density": 2.3053123478442465,
"density_atomic": 0.041901440610080526,
"volume": 381.8484464267027,
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"formula_full": "La1 Mg14 V1",
"formula_reduced": "LaMg14V",
"formula_anonymous": "ABC14",
"energy": -34.6452293,
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"spacegroup": 187
},
{
"id": "mp-1247748",
"created_at": "2022-09-04T14:44:19.720464Z",
"structure_string": "Nb1 Cr3 S8\n1.0\n5.825342 0.047056 3.438994\n1.985650 5.652365 3.439527\n-0.010101 -0.006605 6.895670\nNb Cr S\n1 3 8\ndirect\n0.999959 0.500026 0.500061 Nb\n0.500065 0.499948 0.499946 Cr\n0.499846 0.499969 0.000044 Cr\n0.500018 0.000034 0.500086 Cr\n0.738420 0.754575 0.754893 S\n0.261608 0.245632 0.747979 S\n0.261664 0.747851 0.245477 S\n0.733803 0.255388 0.255338 S\n0.738374 0.252126 0.754484 S\n0.266262 0.744658 0.744450 S\n0.261585 0.245440 0.245140 S\n0.738390 0.754358 0.252091 S\n",
"nsites": 12,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Nb-S",
"density": 3.7022224142940314,
"density_atomic": 0.05293547352778232,
"volume": 226.6910863412225,
"volume_molar": 11.376380258201296,
"formula_full": "Nb1 Cr3 S8",
"formula_reduced": "NbCr3S8",
"formula_anonymous": "AB3C8",
"energy": -83.75742432,
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},
{
"id": "mp-675473",
"created_at": "2022-09-04T14:44:18.511131Z",
"structure_string": "Li14 Mn2 As8\n1.0\n6.034070 -0.006444 0.016004\n0.012964 8.445152 8.467789\n0.021346 -0.002283 8.470351\nLi Mn As\n14 2 8\ndirect\n0.187962 0.995403 0.003310 Li\n0.822134 0.515719 0.986873 Li\n0.249779 0.239188 0.499542 Li\n0.249800 0.762802 0.499482 Li\n0.249951 0.998951 0.500827 Li\n0.249480 0.235933 0.023642 Li\n0.250288 0.759383 0.976755 Li\n0.686226 0.002967 0.005572 Li\n0.319473 0.498321 0.993846 Li\n0.751399 0.265655 0.977208 Li\n0.751000 0.500871 0.500744 Li\n0.750105 0.742354 0.023548 Li\n0.750441 0.262773 0.498366 Li\n0.750691 0.739300 0.498613 Li\n0.250292 0.501100 0.500973 Mn\n0.752265 0.999942 0.498049 Mn\n0.037408 0.499973 0.266102 As\n0.963342 0.001249 0.732286 As\n0.537364 0.232665 0.268887 As\n0.464483 0.266070 0.733778 As\n0.464022 0.736119 0.264240 As\n0.537708 0.767783 0.733440 As\n0.038116 0.500276 0.733676 As\n0.961824 0.001174 0.267550 As\n",
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"density": 3.101549607521894,
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"volume": 431.75086085932344,
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"formula_full": "Li14 Mn2 As8",
"formula_reduced": "Li7MnAs4",
"formula_anonymous": "AB4C7",
"energy": -95.51060806,
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{
"id": "mp-2840",
"created_at": "2022-09-04T14:44:19.799183Z",
"structure_string": "Pu2 Ir4\n1.0\n0.000000 3.734003 3.734003\n3.734003 0.000000 3.734003\n3.734003 3.734003 0.000000\nPu Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Pu\n0.000000 0.000000 0.000000 Pu\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
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"density": 20.044017967687243,
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"volume": 104.12475277780963,
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"formula_full": "Pu2 Ir4",
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"energy": -64.48678846,
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{
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"structure_string": "Yb2 Pd1 Au1\n1.0\n0.000000 3.530127 3.530127\n3.530127 0.000000 3.530127\n3.530127 3.530127 0.000000\nYb Pd Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Al4 I12 N28\n1.0\n12.908260 0.000000 0.000000\n0.000000 5.620840 0.000000\n0.000000 0.000000 10.628616\nAl I N\n4 12 28\ndirect\n0.788125 0.250000 0.483947 Al\n0.288125 0.250000 0.016053 Al\n0.211875 0.750000 0.516053 Al\n0.711875 0.750000 0.983947 Al\n0.485765 0.250000 0.116740 I\n0.985765 0.250000 0.383260 I\n0.514235 0.750000 0.883260 I\n0.014235 0.750000 0.616740 I\n0.881666 0.250000 0.044825 I\n0.381666 0.250000 0.455175 I\n0.118334 0.750000 0.955175 I\n0.618334 0.750000 0.544825 I\n0.644521 0.250000 0.755354 I\n0.144521 0.250000 0.744646 I\n0.355479 0.750000 0.244646 I\n0.855479 0.750000 0.255354 I\n0.867854 0.250000 0.229971 N\n0.367854 0.250000 0.270029 N\n0.132146 0.750000 0.770029 N\n0.632146 0.750000 0.729971 N\n0.660849 0.250000 0.560931 N\n0.160849 0.250000 0.939069 N\n0.339151 0.750000 0.439069 N\n0.839151 0.750000 0.060931 N\n0.888468 0.461102 0.766658 N\n0.388468 0.038898 0.733342 N\n0.111532 0.961102 0.233342 N\n0.611532 0.538898 0.266658 N\n0.111532 0.538898 0.233342 N\n0.611532 0.961102 0.266658 N\n0.888468 0.038898 0.766658 N\n0.388468 0.461102 0.733342 N\n0.888045 0.011178 0.453584 N\n0.388045 0.488822 0.046416 N\n0.111955 0.511178 0.546416 N\n0.611955 0.988822 0.953584 N\n0.111955 0.988822 0.546416 N\n0.611955 0.511178 0.953584 N\n0.888045 0.488822 0.453584 N\n0.388045 0.011178 0.046416 N\n0.890619 0.250000 0.763527 N\n0.390619 0.250000 0.736473 N\n0.109381 0.750000 0.236473 N\n0.609381 0.750000 0.263527 N\n",
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{
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"created_at": "2022-09-04T14:44:19.589412Z",
"structure_string": "Pr1 Ho1 Zn2\n1.0\n0.000000 3.631283 3.631283\n3.631283 0.000000 3.631283\n3.631283 3.631283 0.000000\nPr Ho Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"formula_full": "Pr1 Ho1 Zn2",
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{
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"nelements": 3,
"elements": [
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],
"chemical_system": "Co-O-Ta",
"density": 5.582431139461323,
"density_atomic": 0.06309426467330898,
"volume": 1267.9440899141302,
"volume_molar": 9.544672231591237,
"formula_full": "Ta16 Co8 O56",
"formula_reduced": "Ta2CoO7",
"formula_anonymous": "AB2C7",
"energy": -710.23565588,
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"formation_energy": null,
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"energy_uncorrected": -658.65965588,
"band_gap": 0.0,
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"total_magnetization": 0.3321889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.850000Z",
"spacegroup": 14
},
{
"id": "mp-674221",
"created_at": "2022-09-04T14:44:21.933624Z",
"structure_string": "Ti5 Fe15 O30\n1.0\n23.350381 -2.567531 0.000000\n23.350381 2.567531 0.000000\n23.068063 0.000000 4.438124\nTi Fe O\n5 15 30\ndirect\n0.229417 0.229417 0.229417 Ti\n0.629521 0.629521 0.629521 Ti\n0.029547 0.029547 0.029547 Ti\n0.429630 0.429630 0.429630 Ti\n0.170461 0.170461 0.170461 Ti\n0.828941 0.828941 0.828941 Fe\n0.271161 0.271161 0.271161 Fe\n0.671111 0.671111 0.671111 Fe\n0.071039 0.071039 0.071039 Fe\n0.128548 0.128548 0.128548 Fe\n0.471324 0.471324 0.471324 Fe\n0.529835 0.529835 0.529835 Fe\n0.870036 0.870036 0.870036 Fe\n0.570976 0.570976 0.570976 Fe\n0.929239 0.929239 0.929239 Fe\n0.971112 0.971112 0.971112 Fe\n0.329294 0.329294 0.329294 Fe\n0.371039 0.371039 0.371039 Fe\n0.729399 0.729399 0.729399 Fe\n0.770827 0.770827 0.770827 Fe\n0.872345 0.240834 0.536937 O\n0.642817 0.935084 0.272473 O\n0.272473 0.642817 0.935084 O\n0.643905 0.351518 0.953301 O\n0.042555 0.335544 0.672428 O\n0.672428 0.042555 0.335544 O\n0.044825 0.750952 0.353114 O\n0.736412 0.073194 0.441074 O\n0.441074 0.736412 0.073194 O\n0.073194 0.441074 0.736412 O\n0.750489 0.447729 0.150551 O\n0.447729 0.150551 0.750489 O\n0.154124 0.448518 0.848683 O\n0.848683 0.154124 0.448518 O\n0.448518 0.848683 0.154124 O\n0.527580 0.159608 0.862388 O\n0.159608 0.862388 0.527580 O\n0.862388 0.527580 0.159608 O\n0.536937 0.872345 0.240834 O\n0.240834 0.536937 0.872345 O\n0.952357 0.553093 0.243114 O\n0.553093 0.243114 0.952357 O\n0.243114 0.952357 0.553093 O\n0.935084 0.272473 0.642817 O\n0.351518 0.953301 0.643905 O\n0.953301 0.643905 0.351518 O\n0.335544 0.672428 0.042555 O\n0.750952 0.353114 0.044825 O\n0.353114 0.044825 0.750952 O\n0.150551 0.750489 0.447729 O\n",
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}
]
}