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{
"id": "mp-759325",
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"structure_string": "Ni4 P16 O44\n1.0\n12.430070 0.000000 0.000000\n0.000000 8.213110 0.000000\n0.000000 7.243769 8.426843\nNi P O\n4 16 44\ndirect\n0.465670 0.492439 0.735964 Ni\n0.965670 0.507561 0.764036 Ni\n0.034330 0.492439 0.235964 Ni\n0.534330 0.507561 0.264036 Ni\n0.211850 0.501906 0.604391 P\n0.165188 0.850346 0.263991 P\n0.496186 0.835323 0.342422 P\n0.847774 0.848974 0.402511 P\n0.347774 0.151026 0.097489 P\n0.996186 0.164677 0.157578 P\n0.711850 0.498094 0.895609 P\n0.665188 0.149654 0.236009 P\n0.334812 0.850346 0.763991 P\n0.288150 0.501906 0.104391 P\n0.003814 0.835323 0.842422 P\n0.652226 0.848974 0.902511 P\n0.152226 0.151026 0.597489 P\n0.503814 0.164677 0.657578 P\n0.834812 0.149654 0.736009 P\n0.788150 0.498094 0.395609 P\n0.899940 0.280194 0.754635 O\n0.469362 0.707207 0.295665 O\n0.780684 0.668741 0.426244 O\n0.102696 0.500252 0.657749 O\n0.310904 0.469071 0.690490 O\n0.419222 0.219795 0.966661 O\n0.232994 0.724562 0.421226 O\n0.255282 0.989296 0.128308 O\n0.905098 0.972700 0.236426 O\n0.601315 0.983162 0.236471 O\n0.512402 0.745883 0.507813 O\n0.012402 0.254117 0.992187 O\n0.101315 0.016838 0.263529 O\n0.919222 0.780205 0.533339 O\n0.810904 0.530929 0.809510 O\n0.405098 0.027300 0.263574 O\n0.602696 0.499748 0.842251 O\n0.755282 0.010704 0.371692 O\n0.732994 0.275438 0.078774 O\n0.280684 0.331259 0.073756 O\n0.399940 0.719806 0.745365 O\n0.030638 0.707207 0.795665 O\n0.969362 0.292793 0.204335 O\n0.600060 0.280194 0.254635 O\n0.719316 0.668741 0.926244 O\n0.267006 0.724562 0.921226 O\n0.244718 0.989296 0.628308 O\n0.397304 0.500252 0.157749 O\n0.594902 0.972700 0.736426 O\n0.189096 0.469071 0.190490 O\n0.080778 0.219795 0.466661 O\n0.898685 0.983162 0.736471 O\n0.987598 0.745883 0.007813 O\n0.487598 0.254117 0.492187 O\n0.398685 0.016838 0.763529 O\n0.094902 0.027300 0.763574 O\n0.744718 0.010704 0.871692 O\n0.767006 0.275438 0.578774 O\n0.580778 0.780205 0.033339 O\n0.689096 0.530929 0.309510 O\n0.897304 0.499748 0.342251 O\n0.219316 0.331259 0.573756 O\n0.530638 0.292793 0.704335 O\n0.100060 0.719806 0.245365 O\n",
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"elements": [
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"formula_full": "Ni4 P16 O44",
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"updated_at": "2021-11-28T01:36:48.268000Z",
"spacegroup": 14
},
{
"id": "mp-1245454",
"created_at": "2022-09-04T14:45:11.331122Z",
"structure_string": "Mn4 Sb2 N6\n1.0\n5.397495 -0.328756 0.000000\n-2.982243 5.166896 0.000000\n0.000000 0.000000 5.419664\nMn Sb N\n4 2 6\ndirect\n0.423794 0.372306 0.480567 Mn\n0.576206 0.948512 0.480567 Mn\n0.576206 0.627694 0.980567 Mn\n0.423794 0.051488 0.980567 Mn\n0.000000 0.626138 0.556320 Sb\n0.000000 0.373862 0.056320 Sb\n0.436909 0.307826 0.808545 N\n0.563091 0.870916 0.808545 N\n0.563091 0.692174 0.308545 N\n0.436909 0.129084 0.308545 N\n0.000000 0.730351 0.953458 N\n0.000000 0.269649 0.453458 N\n",
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"density": 6.232076357179067,
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"volume": 145.83158750564567,
"volume_molar": 7.31848622677713,
"formula_full": "Mn4 Sb2 N6",
"formula_reduced": "Mn2SbN3",
"formula_anonymous": "AB2C3",
"energy": -95.50188303,
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"updated_at": "2021-11-28T01:36:51.087000Z",
"spacegroup": 36
},
{
"id": "mp-1523232",
"created_at": "2022-09-04T14:45:11.309132Z",
"structure_string": "Ba1 Ca1 Gd1 Bi1 O6\n1.0\n0.000000 -4.341063 -4.341063\n4.341063 0.000000 -4.341063\n4.341063 -4.341063 0.000000\nBa Ca Gd Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Bi\n0.756914 0.243086 0.243086 O\n0.243086 0.756914 0.756914 O\n0.756914 0.243086 0.756914 O\n0.243086 0.756914 0.243086 O\n0.756914 0.756914 0.243086 O\n0.243086 0.243086 0.756914 O\n",
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"elements": [
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],
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"density": 6.491736492872862,
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"formula_full": "Ba1 Ca1 Gd1 Bi1 O6",
"formula_reduced": "BaCaGdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -78.29485291,
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"spacegroup": 216
},
{
"id": "mp-1222137",
"created_at": "2022-09-04T14:45:11.314370Z",
"structure_string": "Mg3 Hg1 Au2\n1.0\n3.422166 0.000000 0.000000\n0.000000 3.422166 0.000000\n0.000000 0.000000 9.768514\nMg Hg Au\n3 1 2\ndirect\n0.500000 0.500000 0.180677 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.819323 Mg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.338936 Au\n0.000000 0.000000 0.661064 Au\n",
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"density_atomic": 0.052446994138211425,
"volume": 114.40121781218662,
"volume_molar": 11.482337279673452,
"formula_full": "Mg3 Hg1 Au2",
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"formula_anonymous": "AB2C3",
"energy": -14.50585807,
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"updated_at": "2021-11-28T01:36:53.151000Z",
"spacegroup": 123
},
{
"id": "mp-1519172",
"created_at": "2022-09-04T14:45:11.323097Z",
"structure_string": "Ba1 Sr1 Cu1 Bi1 O6\n1.0\n0.000000 -4.154891 -4.154891\n4.154891 0.000000 -4.154891\n4.154891 -4.154891 -0.000000\nBa Sr Cu Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Cu\n-0.000000 -0.000000 -0.000000 Bi\n0.739754 0.260246 0.260246 O\n0.260246 0.739754 0.739754 O\n0.739754 0.260246 0.739754 O\n0.260246 0.739754 0.260246 O\n0.739754 0.739754 0.260246 O\n0.260246 0.260246 0.739754 O\n",
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"elements": [
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"Cu",
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],
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"density": 6.86971659372924,
"density_atomic": 0.0697093606499302,
"volume": 143.45275737384077,
"volume_molar": 8.638926973153971,
"formula_full": "Ba1 Sr1 Cu1 Bi1 O6",
"formula_reduced": "BaSrCuBiO6",
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},
{
"id": "mp-1206825",
"created_at": "2022-09-04T14:45:11.324823Z",
"structure_string": "Lu2 Se1 O2\n1.0\n1.876020 -3.249362 0.000000\n1.876020 3.249362 0.000000\n0.000000 0.000000 6.710515\nLu Se O\n2 1 2\ndirect\n0.333333 0.666667 0.292752 Lu\n0.666667 0.333333 0.707248 Lu\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.625054 O\n0.666667 0.333333 0.374946 O\n",
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"formula_full": "Lu2 Se1 O2",
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"spacegroup": 164
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{
"id": "mp-780431",
"created_at": "2022-09-04T14:45:11.329266Z",
"structure_string": "Li8 Fe8 P8 H16 O40\n1.0\n5.156879 0.000000 0.000000\n0.000000 10.022673 0.000000\n0.000000 0.000000 16.993230\nLi Fe P H O\n8 8 8 16 40\ndirect\n0.474409 0.148535 0.694634 Li\n0.525591 0.148535 0.194634 Li\n0.106216 0.420543 0.945388 Li\n0.893784 0.420543 0.445388 Li\n0.525591 0.648535 0.305366 Li\n0.474409 0.648535 0.805366 Li\n0.106216 0.920543 0.554612 Li\n0.893784 0.920543 0.054612 Li\n0.474633 0.182071 0.502533 Fe\n0.525367 0.182071 0.002533 Fe\n0.903761 0.396020 0.251635 Fe\n0.096239 0.396020 0.751635 Fe\n0.474633 0.682071 0.997467 Fe\n0.525367 0.682071 0.497467 Fe\n0.096239 0.896020 0.748365 Fe\n0.903761 0.896020 0.248365 Fe\n0.007831 0.229173 0.094145 P\n0.992169 0.229173 0.594145 P\n0.407307 0.340929 0.343248 P\n0.592693 0.340929 0.843248 P\n0.007831 0.729173 0.405855 P\n0.992169 0.729173 0.905855 P\n0.592693 0.840929 0.656752 P\n0.407307 0.840929 0.156752 P\n0.067529 0.993703 0.378906 H\n0.932471 0.993703 0.878906 H\n0.610398 0.066000 0.376579 H\n0.389602 0.066000 0.876579 H\n0.181091 0.102042 0.315723 H\n0.818909 0.102042 0.815723 H\n0.708541 0.460146 0.059090 H\n0.291459 0.460146 0.559090 H\n0.067529 0.493703 0.121094 H\n0.932471 0.493703 0.621094 H\n0.389602 0.566000 0.623421 H\n0.610398 0.566000 0.123421 H\n0.818909 0.602042 0.684277 H\n0.181091 0.602042 0.184277 H\n0.708541 0.960146 0.440910 H\n0.291459 0.960146 0.940910 H\n0.566641 0.025376 0.427594 O\n0.433359 0.025376 0.927594 O\n0.034669 0.037736 0.327551 O\n0.965331 0.037736 0.827551 O\n0.864272 0.116868 0.047159 O\n0.135728 0.116868 0.547159 O\n0.300841 0.196454 0.101350 O\n0.699159 0.196454 0.601350 O\n0.575622 0.204219 0.801060 O\n0.424378 0.204219 0.301060 O\n0.882114 0.236427 0.177551 O\n0.117886 0.236427 0.677551 O\n0.463858 0.333061 0.926449 O\n0.536142 0.333061 0.426449 O\n0.970321 0.363370 0.049492 O\n0.029679 0.363370 0.549492 O\n0.117785 0.382106 0.351371 O\n0.882215 0.382106 0.851371 O\n0.555187 0.449631 0.294854 O\n0.444813 0.449631 0.794854 O\n0.433359 0.525376 0.572406 O\n0.566641 0.525376 0.072406 O\n0.965331 0.537736 0.672449 O\n0.034669 0.537736 0.172449 O\n0.135728 0.616868 0.952841 O\n0.864272 0.616868 0.452841 O\n0.699159 0.696454 0.898650 O\n0.300841 0.696454 0.398650 O\n0.424378 0.704219 0.198940 O\n0.575622 0.704219 0.698940 O\n0.117886 0.736427 0.822449 O\n0.882114 0.736427 0.322449 O\n0.463858 0.833061 0.573551 O\n0.536142 0.833061 0.073551 O\n0.970321 0.863370 0.450508 O\n0.029679 0.863370 0.950508 O\n0.882215 0.882106 0.648629 O\n0.117785 0.882106 0.148629 O\n0.444813 0.949631 0.705146 O\n0.555187 0.949631 0.205146 O\n",
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"volume": 878.3071903289571,
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"formula_full": "Li8 Fe8 P8 H16 O40",
"formula_reduced": "LiFePH2O5",
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"spacegroup": 29
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{
"id": "mp-1227112",
"created_at": "2022-09-04T14:45:11.337389Z",
"structure_string": "Ca1 Pb3 Se4\n1.0\n4.374164 -6.178414 0.000000\n4.374164 6.178414 0.000000\n0.000000 0.000000 4.360990\nCa Pb Se\n1 3 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.254850 0.745150 0.000000 Se\n0.745150 0.254850 0.000000 Se\n0.740680 0.740680 0.500000 Se\n0.259320 0.259320 0.500000 Se\n",
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{
"id": "mp-1224820",
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"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n4.197204 4.196721 0.000000\n-4.197204 4.196721 0.000000\n0.000000 4.123330 5.421675\nGa Ag Se S\n2 2 2 2\ndirect\n0.252533 0.486987 0.499714 Ga\n0.486987 0.252533 0.999714 Ga\n0.751699 0.016109 0.500374 Ag\n0.016109 0.751699 0.000374 Ag\n0.874837 0.592489 0.749502 Se\n0.592489 0.874837 0.249502 Se\n0.373857 0.161489 0.750410 S\n0.161489 0.373857 0.250410 S\n",
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{
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{
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{
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]
}