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{
"id": "mp-1213358",
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"structure_string": "Er6 Ni20 P13\n1.0\n6.318347 -10.943698 0.000000\n6.318347 10.943698 0.000000\n0.000000 0.000000 3.728705\nEr Ni P\n6 20 13\ndirect\n0.528489 0.809368 0.000000 Er\n0.280879 0.471511 0.000000 Er\n0.190632 0.719121 0.000000 Er\n0.811040 0.281964 0.500000 Er\n0.470924 0.188960 0.500000 Er\n0.718036 0.529076 0.500000 Er\n0.803936 0.907340 0.000000 Ni\n0.103404 0.196064 0.000000 Ni\n0.092660 0.896596 0.000000 Ni\n0.333333 0.666667 0.500000 Ni\n0.922944 0.081967 0.500000 Ni\n0.159023 0.077056 0.500000 Ni\n0.918033 0.840977 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.561720 0.581885 0.000000 Ni\n0.020164 0.438280 0.000000 Ni\n0.418115 0.979836 0.000000 Ni\n0.680298 0.750372 0.500000 Ni\n0.070074 0.319702 0.500000 Ni\n0.249628 0.929926 0.500000 Ni\n0.980004 0.566259 0.500000 Ni\n0.586255 0.019996 0.500000 Ni\n0.433741 0.413745 0.500000 Ni\n0.756776 0.077790 0.000000 Ni\n0.321014 0.243224 0.000000 Ni\n0.922210 0.678986 0.000000 Ni\n0.474312 0.612403 0.500000 P\n0.138091 0.525688 0.500000 P\n0.387597 0.861909 0.500000 P\n0.717887 0.949570 0.500000 P\n0.231683 0.282113 0.500000 P\n0.050430 0.768317 0.500000 P\n0.861447 0.476401 0.000000 P\n0.614954 0.138553 0.000000 P\n0.523599 0.385046 0.000000 P\n0.950133 0.234305 0.000000 P\n0.284172 0.049867 0.000000 P\n0.765695 0.715828 0.000000 P\n0.000000 0.000000 0.000000 P\n",
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{
"id": "mp-772342",
"created_at": "2022-09-04T14:39:31.549890Z",
"structure_string": "Y8 W8 O36\n1.0\n5.378011 0.000000 0.000000\n0.000000 5.493753 0.000000\n0.000000 0.000000 23.765421\nY W O\n8 8 36\ndirect\n0.276555 0.887623 0.297403 Y\n0.776555 0.887623 0.202597 Y\n0.276555 0.612377 0.702597 Y\n0.776555 0.612377 0.797403 Y\n0.723445 0.387623 0.297403 Y\n0.223445 0.387623 0.202597 Y\n0.723445 0.112377 0.702597 Y\n0.223445 0.112377 0.797403 Y\n0.751308 0.821528 0.421650 W\n0.251308 0.821528 0.078350 W\n0.751308 0.678472 0.578350 W\n0.251308 0.678472 0.921650 W\n0.248692 0.321528 0.421650 W\n0.748692 0.321528 0.078350 W\n0.248692 0.178472 0.578350 W\n0.748692 0.178472 0.921650 W\n0.540128 0.987005 0.097679 O\n0.459872 0.012995 0.902321 O\n0.005723 0.872724 0.740503 O\n0.449931 0.929090 0.560560 O\n0.505723 0.872724 0.759497 O\n0.949931 0.929090 0.939440 O\n0.634482 0.776804 0.348276 O\n0.134482 0.776804 0.151724 O\n0.338814 0.750000 0.000000 O\n0.838814 0.750000 0.500000 O\n0.634482 0.723196 0.651724 O\n0.134482 0.723196 0.848276 O\n0.449931 0.570910 0.439440 O\n0.005723 0.627276 0.259497 O\n0.949931 0.570910 0.060560 O\n0.505723 0.627276 0.240503 O\n0.959872 0.487005 0.402321 O\n0.040128 0.512995 0.597679 O\n0.459872 0.487005 0.097679 O\n0.540128 0.512995 0.902321 O\n0.994277 0.372724 0.740503 O\n0.550069 0.429090 0.560560 O\n0.494277 0.372724 0.759497 O\n0.050069 0.429090 0.939440 O\n0.365518 0.276804 0.348276 O\n0.865518 0.276804 0.151724 O\n0.661186 0.250000 0.000000 O\n0.161186 0.250000 0.500000 O\n0.365518 0.223196 0.651724 O\n0.865518 0.223196 0.848276 O\n0.550069 0.070910 0.439440 O\n0.994277 0.127276 0.259497 O\n0.050069 0.070910 0.060560 O\n0.494277 0.127276 0.240503 O\n0.040128 0.987005 0.402321 O\n0.959872 0.012995 0.597679 O\n",
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"formula_full": "Y8 W8 O36",
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{
"id": "mp-1221820",
"created_at": "2022-09-04T14:39:24.895472Z",
"structure_string": "Mn2 In1 Sn1 Pd4\n1.0\n7.557341 -2.268046 0.000000\n7.557341 2.268046 0.000000\n6.876674 0.000000 3.868952\nMn In Sn Pd\n2 1 1 4\ndirect\n0.250353 0.250353 0.250353 Mn\n0.749647 0.749647 0.749647 Mn\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sn\n0.624736 0.624736 0.624736 Pd\n0.125216 0.125216 0.125216 Pd\n0.874784 0.874784 0.874784 Pd\n0.375264 0.375264 0.375264 Pd\n",
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"formula_full": "Mn2 In1 Sn1 Pd4",
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"spacegroup": 166
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{
"id": "mp-757508",
"created_at": "2022-09-04T14:39:19.761366Z",
"structure_string": "Li6 Mn15 O32\n1.0\n2.886043 5.030445 0.000000\n-2.886043 5.030445 0.000000\n0.000000 6.674801 18.940149\nLi Mn O\n6 15 32\ndirect\n0.433638 0.433638 0.091428 Li\n0.566362 0.566362 0.908572 Li\n0.933492 0.933492 0.849242 Li\n0.060783 0.060783 0.656065 Li\n0.939217 0.939217 0.343935 Li\n0.066508 0.066508 0.150758 Li\n0.755532 0.755532 0.120301 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.498330 0.498330 0.749800 Mn\n0.244468 0.244468 0.879699 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.499461 0.001735 0.750003 Mn\n0.001735 0.499461 0.750003 Mn\n0.249853 0.249853 0.376921 Mn\n0.750147 0.750147 0.623079 Mn\n0.000000 0.000000 0.500000 Mn\n0.500539 0.998265 0.249997 Mn\n0.998265 0.500539 0.249997 Mn\n0.501670 0.501670 0.250200 Mn\n0.614773 0.082981 0.065823 O\n0.082981 0.614773 0.065823 O\n0.145555 0.145555 0.810098 O\n0.640750 0.640750 0.059545 O\n0.852707 0.852707 0.949413 O\n0.631017 0.631017 0.802098 O\n0.147293 0.147293 0.050587 O\n0.359250 0.359250 0.940455 O\n0.917019 0.385227 0.934177 O\n0.855533 0.407451 0.691238 O\n0.385227 0.917019 0.934177 O\n0.407451 0.855533 0.691238 O\n0.596314 0.145600 0.806909 O\n0.145600 0.596314 0.806909 O\n0.366712 0.366712 0.698909 O\n0.647493 0.647493 0.558552 O\n0.131210 0.131210 0.552589 O\n0.853304 0.853304 0.690772 O\n0.352625 0.913880 0.441258 O\n0.913880 0.352625 0.441258 O\n0.086120 0.647375 0.558742 O\n0.144467 0.592549 0.308762 O\n0.647375 0.086120 0.558742 O\n0.592549 0.144467 0.308762 O\n0.146696 0.146696 0.309228 O\n0.868790 0.868790 0.447411 O\n0.368983 0.368983 0.197902 O\n0.633288 0.633288 0.301091 O\n0.352507 0.352507 0.441448 O\n0.854445 0.854445 0.189902 O\n0.854400 0.403686 0.193091 O\n0.403686 0.854400 0.193091 O\n",
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"volume": 549.9492187256465,
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"formula_full": "Li6 Mn15 O32",
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"energy": -408.6191834,
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{
"id": "mp-1379262",
"created_at": "2022-09-04T14:39:25.780981Z",
"structure_string": "Fe24 O32\n1.0\n6.091477 0.000000 0.000000\n0.000000 6.092231 0.000000\n0.000000 0.047245 16.978533\nFe O\n24 32\ndirect\n0.251574 0.500232 0.503383 Fe\n0.251555 0.504847 0.004568 Fe\n0.247884 0.997412 0.757218 Fe\n0.500000 0.498184 0.693652 Fe\n0.500000 0.748327 0.877089 Fe\n0.000000 0.251786 0.131715 Fe\n0.256040 0.995535 0.252745 Fe\n0.500000 0.755582 0.376658 Fe\n0.500000 0.247064 0.881205 Fe\n0.500000 0.244206 0.375838 Fe\n0.500000 0.998145 0.569233 Fe\n0.000000 0.493695 0.817387 Fe\n0.500000 0.501553 0.190833 Fe\n0.000000 0.244825 0.630345 Fe\n0.000000 0.501183 0.314052 Fe\n0.000000 0.000152 0.444164 Fe\n0.748426 0.500232 0.503383 Fe\n0.748445 0.504847 0.004568 Fe\n0.000000 0.006449 0.944815 Fe\n0.000000 0.751561 0.129422 Fe\n0.743960 0.995535 0.252745 Fe\n0.752116 0.997412 0.757218 Fe\n0.000000 0.752447 0.631354 Fe\n0.500000 0.995018 0.070997 Fe\n0.740800 0.490887 0.884778 O\n0.000000 0.272402 0.009966 O\n0.500000 0.274542 0.496381 O\n0.763164 0.497148 0.625041 O\n0.265190 0.499912 0.380021 O\n0.000000 0.245832 0.748783 O\n0.784694 0.990975 0.131857 O\n0.500000 0.722362 0.001155 O\n0.500000 0.770707 0.258197 O\n0.500000 0.752172 0.756189 O\n0.256267 0.016147 0.883098 O\n0.000000 0.279397 0.509235 O\n0.236836 0.497148 0.625041 O\n0.500000 0.278240 0.001344 O\n0.000000 0.240486 0.251011 O\n0.216121 0.510206 0.123889 O\n0.259200 0.490887 0.884778 O\n0.724312 0.999493 0.375422 O\n0.000000 0.719442 0.509639 O\n0.500000 0.248812 0.761802 O\n0.275688 0.999493 0.375422 O\n0.783879 0.510206 0.123889 O\n0.000000 0.747052 0.750325 O\n0.500000 0.723294 0.496835 O\n0.734810 0.499912 0.380021 O\n0.000000 0.737346 0.010081 O\n0.215306 0.990975 0.131857 O\n0.000000 0.760056 0.248066 O\n0.779208 0.998966 0.630261 O\n0.500000 0.227717 0.256648 O\n0.220792 0.998966 0.630261 O\n0.743733 0.016147 0.883098 O\n",
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{
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{
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"total_magnetization": 0.9483928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.242000Z",
"spacegroup": 187
},
{
"id": "mp-714960",
"created_at": "2022-09-04T14:39:10.731175Z",
"structure_string": "V4 O8\n1.0\n-0.071060 0.098145 5.888648\n5.136683 0.099431 2.882900\n-3.400733 4.804309 0.120916\nV O\n4 8\ndirect\n0.500283 0.500050 0.000069 V\n0.499682 0.500237 0.500247 V\n0.000002 0.999740 0.499978 V\n0.499987 0.999948 0.499771 V\n0.267314 0.529884 0.261192 O\n0.261859 0.971241 0.268631 O\n0.267957 0.970387 0.702761 O\n0.702626 0.528667 0.267585 O\n0.297354 0.471465 0.732500 O\n0.731914 0.029687 0.297214 O\n0.738250 0.028625 0.731247 O\n0.732772 0.470069 0.738806 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.7406971245046687,
"density_atomic": 0.08148151609800983,
"volume": 147.27266470552453,
"volume_molar": 7.390805974641273,
"formula_full": "V4 O8",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -103.74599338,
"energy_per_atom": -8.645499448333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.44999338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.241000Z",
"spacegroup": 141
}
]
}