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{
"id": "mp-1044127",
"created_at": "2022-09-04T14:44:11.499256Z",
"structure_string": "Zn2 Ni4 P4 O20\n1.0\n0.000000 5.475009 8.342236\n3.463612 0.000000 8.342236\n3.463612 5.475009 0.000000\nZn Ni P O\n2 4 4 20\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.293696 0.293696 0.706304 P\n0.956304 0.956304 0.543696 P\n0.706304 0.706304 0.293696 P\n0.543696 0.543696 0.956304 P\n0.460991 0.838009 0.512887 O\n0.923405 0.923405 0.076595 O\n0.408266 0.568787 0.864716 O\n0.737113 0.061887 0.789009 O\n0.838009 0.460991 0.188113 O\n0.841734 0.681213 0.385284 O\n0.326595 0.326595 0.173405 O\n0.076595 0.076595 0.923405 O\n0.173405 0.173405 0.326595 O\n0.789009 0.411991 0.737113 O\n0.188113 0.512887 0.838009 O\n0.061887 0.737113 0.411991 O\n0.512887 0.188113 0.460991 O\n0.568787 0.408266 0.158230 O\n0.091770 0.385284 0.681213 O\n0.864716 0.158230 0.408266 O\n0.385284 0.091770 0.841734 O\n0.158230 0.864716 0.568787 O\n0.411991 0.789009 0.061887 O\n0.681213 0.841734 0.091770 O\n",
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{
"id": "mp-1096043",
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"structure_string": "Be1 B1 Pt2\n1.0\n-7.102528 0.000000 -4.100647\n-7.638181 -0.003895 5.028425\n-4.911733 7.707662 0.306079\nBe B Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 B\n0.729139 0.000000 0.000000 Pt\n0.270861 0.000000 0.000000 Pt\n",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:31.019000Z",
"spacegroup": 71
},
{
"id": "mp-758073",
"created_at": "2022-09-04T14:44:11.500574Z",
"structure_string": "Re12 Pb12 O38\n1.0\n9.428442 0.000000 0.000000\n0.000000 9.429787 0.000000\n0.000000 0.000000 9.432863\nRe Pb O\n12 12 38\ndirect\n0.120067 0.500000 0.000000 Re\n0.250461 0.869366 0.499380 Re\n0.250461 0.130634 0.500620 Re\n0.249698 0.499149 0.369538 Re\n0.249698 0.500851 0.630462 Re\n0.381328 0.500000 0.000000 Re\n0.620067 0.000000 0.500000 Re\n0.749698 0.999149 0.130462 Re\n0.749698 0.000851 0.869538 Re\n0.750461 0.369366 0.000620 Re\n0.750461 0.630634 0.999380 Re\n0.881328 0.000000 0.500000 Re\n0.102317 0.144768 0.144209 Pb\n0.102317 0.855232 0.855791 Pb\n0.392651 0.852212 0.146006 Pb\n0.392651 0.147788 0.853994 Pb\n0.489684 0.240101 0.240876 Pb\n0.489684 0.759899 0.759124 Pb\n0.602317 0.355232 0.644209 Pb\n0.602317 0.644768 0.355791 Pb\n0.892651 0.352212 0.353994 Pb\n0.892651 0.647788 0.646006 Pb\n0.989684 0.259899 0.740876 Pb\n0.989684 0.740101 0.259124 Pb\n0.036991 0.853135 0.500411 O\n0.036991 0.146865 0.499589 O\n0.078879 0.500000 0.500000 O\n0.102975 0.498494 0.212968 O\n0.102975 0.501506 0.787032 O\n0.249438 0.713777 0.646576 O\n0.249438 0.286223 0.353424 O\n0.249421 0.000000 0.000000 O\n0.250888 0.670718 0.000173 O\n0.250888 0.329282 0.999827 O\n0.251475 0.000988 0.329429 O\n0.251475 0.999012 0.670571 O\n0.247285 0.286461 0.649063 O\n0.247285 0.713539 0.350937 O\n0.398545 0.503340 0.786040 O\n0.398545 0.496660 0.213960 O\n0.419976 0.500000 0.500000 O\n0.464365 0.850839 0.502790 O\n0.464365 0.149161 0.497210 O\n0.536991 0.353135 0.999589 O\n0.536991 0.646865 0.000411 O\n0.578879 0.000000 0.000000 O\n0.602975 0.998494 0.287032 O\n0.602975 0.001506 0.712968 O\n0.749437 0.786223 0.146576 O\n0.749437 0.213777 0.853424 O\n0.750888 0.829282 0.500173 O\n0.750888 0.170718 0.499827 O\n0.751475 0.499012 0.829429 O\n0.751475 0.500988 0.170571 O\n0.749421 0.500000 0.500000 O\n0.747285 0.786461 0.850937 O\n0.747285 0.213539 0.149063 O\n0.898545 0.003340 0.713960 O\n0.898545 0.996660 0.286040 O\n0.919976 0.000000 0.000000 O\n0.964365 0.350839 0.997210 O\n0.964365 0.649161 0.002790 O\n",
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"density": 10.551110275560005,
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"formula_full": "Re12 Pb12 O38",
"formula_reduced": "Re6Pb6O19",
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"energy": -491.86900365,
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"spacegroup": 34
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{
"id": "mp-1227123",
"created_at": "2022-09-04T14:44:11.505275Z",
"structure_string": "Ca2 La2 Fe2 O8\n1.0\n2.756431 -6.201481 0.000000\n2.756431 6.201481 0.000000\n0.000000 0.000000 5.507384\nCa La Fe O\n2 2 2 8\ndirect\n0.895409 0.104591 0.250000 Ca\n0.104591 0.895409 0.750000 Ca\n0.391758 0.608242 0.750000 La\n0.608242 0.391758 0.250000 La\n0.245826 0.754174 0.250000 Fe\n0.754174 0.245826 0.750000 Fe\n0.079601 0.920399 0.250000 O\n0.577658 0.422342 0.750000 O\n0.422342 0.577658 0.250000 O\n0.920399 0.079601 0.750000 O\n0.535718 0.029214 0.032609 O\n0.970786 0.464282 0.467391 O\n0.464282 0.970786 0.532609 O\n0.029214 0.535718 0.967391 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-Fe-La-O",
"density": 5.2708381320468956,
"density_atomic": 0.07435499324316582,
"volume": 188.28594273709763,
"volume_molar": 8.099174644943583,
"formula_full": "Ca2 La2 Fe2 O8",
"formula_reduced": "CaLaFeO4",
"formula_anonymous": "ABCD4",
"energy": -111.07343939,
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"updated_at": "2021-11-28T01:36:35.241000Z",
"spacegroup": 20
},
{
"id": "mp-1174167",
"created_at": "2022-09-04T14:44:11.508914Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n1.448022 2.660692 0.000000\n-1.448022 2.660692 0.000000\n0.000000 2.599539 20.045062\nLi Mn Co O\n5 2 1 8\ndirect\n0.876034 0.876034 0.883073 Li\n0.123966 0.123966 0.116927 Li\n0.373941 0.373941 0.377367 Li\n0.626059 0.626059 0.622633 Li\n0.500000 0.500000 0.000000 Li\n0.252486 0.252486 0.749487 Mn\n0.747514 0.747514 0.250513 Mn\n0.000000 0.000000 0.500000 Co\n0.583157 0.583157 0.803045 O\n0.814832 0.814832 0.063402 O\n0.083755 0.083755 0.307892 O\n0.312548 0.312548 0.556633 O\n0.185168 0.185168 0.936598 O\n0.416843 0.416843 0.196955 O\n0.687452 0.687452 0.443367 O\n0.916245 0.916245 0.692108 O\n",
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"elements": [
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],
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"density": 3.564001619122106,
"density_atomic": 0.1035888040507238,
"volume": 154.45684643839851,
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"formula_full": "Li5 Mn2 Co1 O8",
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"updated_at": "2021-11-28T01:36:31.617000Z",
"spacegroup": 12
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{
"id": "mp-1113632",
"created_at": "2022-09-04T14:44:11.513149Z",
"structure_string": "Rb2 Tl1 Pd1 F6\n1.0\n0.000000 4.602863 4.602863\n4.602863 0.000000 4.602863\n4.602863 4.602863 0.000000\nRb Tl Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Pd\n0.771716 0.228284 0.228284 F\n0.228284 0.228284 0.771716 F\n0.228284 0.771716 0.771716 F\n0.228284 0.771716 0.228284 F\n0.771716 0.228284 0.771716 F\n0.771716 0.771716 0.228284 F\n",
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{
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"structure_string": "Eu10 Pt4\n1.0\n3.397575 8.408559 0.000000\n-3.397575 8.408559 0.000000\n0.000000 1.025993 7.764740\nEu Pt\n10 4\ndirect\n0.019030 0.798368 0.420204 Eu\n0.201632 0.980970 0.079796 Eu\n0.980970 0.201632 0.579796 Eu\n0.798368 0.019030 0.920204 Eu\n0.361101 0.203518 0.318220 Eu\n0.796482 0.638899 0.181780 Eu\n0.638899 0.796482 0.681780 Eu\n0.203518 0.361101 0.818220 Eu\n0.578876 0.421124 0.250000 Eu\n0.421124 0.578876 0.750000 Eu\n0.183402 0.597692 0.080708 Pt\n0.402308 0.816598 0.419292 Pt\n0.816598 0.402308 0.919292 Pt\n0.597692 0.183402 0.580708 Pt\n",
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"formula_full": "Eu10 Pt4",
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{
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{
"id": "mp-1185005",
"created_at": "2022-09-04T14:44:11.529131Z",
"structure_string": "K1 La3\n1.0\n5.456387 0.000000 0.000000\n0.000000 5.456387 0.000000\n0.000000 0.000000 5.456387\nK La\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n",
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{
"id": "mp-1522209",
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"structure_string": "K1 Hf1 Nb1 Bi1 O6\n1.0\n0.000000 -4.108067 -4.108067\n4.108067 -0.000000 -4.108067\n4.108067 -4.108067 -0.000000\nK Hf Nb Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Bi\n0.746298 0.253702 0.253702 O\n0.253702 0.746298 0.746298 O\n0.746298 0.253702 0.746298 O\n0.253702 0.746298 0.253702 O\n0.746298 0.746298 0.253702 O\n0.253702 0.253702 0.746298 O\n",
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{
"id": "mp-1216830",
"created_at": "2022-09-04T14:44:11.533993Z",
"structure_string": "U2 Be25 Cu1\n1.0\n0.000000 5.127141 5.127141\n5.127141 0.000000 5.127141\n5.127141 5.127141 0.000000\nU Be Cu\n2 25 1\ndirect\n0.250000 0.250000 0.250000 U\n0.750000 0.750000 0.750000 U\n0.787193 0.562552 0.212807 Be\n0.212807 0.437448 0.787193 Be\n0.562552 0.787193 0.437448 Be\n0.437448 0.212807 0.562552 Be\n0.302772 0.941262 0.697228 Be\n0.697228 0.058738 0.302772 Be\n0.941262 0.302772 0.058738 Be\n0.058738 0.697228 0.941262 Be\n0.212807 0.787193 0.562552 Be\n0.787193 0.212807 0.437448 Be\n0.437448 0.562552 0.787193 Be\n0.562552 0.437448 0.212807 Be\n0.697228 0.302772 0.941262 Be\n0.302772 0.697228 0.058738 Be\n0.058738 0.941262 0.302772 Be\n0.941262 0.058738 0.697228 Be\n0.562552 0.212807 0.787193 Be\n0.437448 0.787193 0.212807 Be\n0.787193 0.437448 0.562552 Be\n0.212807 0.562552 0.437448 Be\n0.941262 0.697228 0.302772 Be\n0.058738 0.302772 0.697228 Be\n0.302772 0.058738 0.941262 Be\n0.697228 0.941262 0.058738 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"Be",
"Cu"
],
"chemical_system": "Be-Cu-U",
"density": 4.711972335338771,
"density_atomic": 0.10387289902088293,
"volume": 269.56020544271894,
"volume_molar": 5.79760535882347,
"formula_full": "U2 Be25 Cu1",
"formula_reduced": "U2Be25Cu",
"formula_anonymous": "AB2C25",
"energy": -121.98338766000002,
"energy_per_atom": -4.356549559285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.98338766000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6508505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.122000Z",
"spacegroup": 202
},
{
"id": "mp-1519191",
"created_at": "2022-09-04T14:44:11.536511Z",
"structure_string": "Ba2 Pr1 W1 O6\n1.0\n-0.000000 -4.360395 -4.360395\n4.360395 -0.000000 -4.360395\n4.360395 -4.360395 0.000000\nBa Pr W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.729826 0.270174 0.270174 O\n0.270174 0.729826 0.729826 O\n0.729826 0.270174 0.729826 O\n0.270174 0.729826 0.270174 O\n0.729826 0.729826 0.270174 O\n0.270174 0.270174 0.729826 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"W",
"O"
],
"chemical_system": "Ba-O-Pr-W",
"density": 6.964261522382796,
"density_atomic": 0.06031044118075191,
"volume": 165.80876883373722,
"volume_molar": 9.985237451590665,
"formula_full": "Ba2 Pr1 W1 O6",
"formula_reduced": "Ba2PrWO6",
"formula_anonymous": "ABC2D6",
"energy": -80.93933167,
"energy_per_atom": -8.093933167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.37933167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.576000Z",
"spacegroup": 225
}
]
}