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{
"id": "mp-20316",
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"structure_string": "P4 Pb4 Se12\n1.0\n7.811312 0.000000 0.000000\n0.000000 7.126958 0.000000\n0.000000 6.802274 9.848251\nP Pb Se\n4 4 12\ndirect\n0.393002 0.377045 0.063327 P\n0.106998 0.377045 0.563327 P\n0.606998 0.622955 0.936673 P\n0.893002 0.622955 0.436673 P\n0.882335 0.283154 0.251598 Pb\n0.382335 0.716846 0.248402 Pb\n0.117665 0.716846 0.748402 Pb\n0.617665 0.283154 0.751598 Pb\n0.796653 0.770206 0.546085 Se\n0.806165 0.396302 0.942214 Se\n0.693835 0.396302 0.442214 Se\n0.296653 0.229794 0.953915 Se\n0.502253 0.123758 0.265939 Se\n0.997747 0.123758 0.765939 Se\n0.193835 0.603698 0.057786 Se\n0.203347 0.229794 0.453915 Se\n0.497747 0.876242 0.734061 Se\n0.306165 0.603698 0.557786 Se\n0.002253 0.876242 0.234061 Se\n0.703347 0.770206 0.046085 Se\n",
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{
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"structure_string": "Ca1 Mg14 B1\n1.0\n6.353406 0.000000 0.000000\n-3.176703 5.502211 -0.000000\n-0.000000 0.000000 10.324565\nCa Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.176585 0.838292 0.125000 Mg\n0.159180 0.829589 0.625000 Mg\n0.661708 0.323415 0.125000 Mg\n0.670411 0.340820 0.625000 Mg\n0.661708 0.838292 0.125000 Mg\n0.670411 0.829589 0.625000 Mg\n0.328900 0.171100 0.392675 Mg\n0.328900 0.171100 0.857325 Mg\n0.328900 0.657801 0.392675 Mg\n0.328900 0.657801 0.857325 Mg\n0.842199 0.171100 0.392675 Mg\n0.842199 0.171100 0.857325 Mg\n0.833333 0.666667 0.367054 Mg\n0.833333 0.666667 0.882946 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
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"elements": [
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"density": 1.7996448678265806,
"density_atomic": 0.044330677666354804,
"volume": 360.9238757959109,
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"formula_full": "Ca1 Mg14 B1",
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"total_magnetization": 1.56e-05,
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"updated_at": "2021-11-28T01:34:34.707000Z",
"spacegroup": 187
},
{
"id": "mp-1078035",
"created_at": "2022-09-04T14:39:19.717306Z",
"structure_string": "Sm2 Cr2 C3\n1.0\n1.733659 5.198329 0.000000\n-1.733659 5.198329 0.000000\n0.000000 1.499562 5.507371\nSm Cr C\n2 2 3\ndirect\n0.397512 0.397512 0.818528 Sm\n0.602488 0.602488 0.181472 Sm\n0.158789 0.158789 0.603051 Cr\n0.841211 0.841211 0.396949 Cr\n0.291516 0.291516 0.281392 C\n0.708484 0.708484 0.718608 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.07051739655233351,
"volume": 99.26628523225537,
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"formula_full": "Sm2 Cr2 C3",
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"updated_at": "2021-11-28T01:34:34.705000Z",
"spacegroup": 12
},
{
"id": "mp-1215619",
"created_at": "2022-09-04T14:39:23.796765Z",
"structure_string": "Zn1 Cr4 Cu1 Se8\n1.0\n0.000000 5.255186 5.255186\n5.255186 0.000000 5.255186\n5.255186 5.255186 0.000000\nZn Cr Cu Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.630423 0.123192 0.123192 Cr\n0.123192 0.630423 0.123192 Cr\n0.123192 0.123192 0.630423 Cr\n0.123192 0.123192 0.123192 Cr\n0.750000 0.750000 0.750000 Cu\n0.350511 0.883163 0.883163 Se\n0.883163 0.350511 0.883163 Se\n0.883163 0.883163 0.350511 Se\n0.883163 0.883163 0.883163 Se\n0.905758 0.364747 0.364747 Se\n0.364747 0.905758 0.364747 Se\n0.364747 0.364747 0.905758 Se\n0.364747 0.364747 0.364747 Se\n",
"nsites": 14,
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"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Se-Zn",
"density": 5.541253124785601,
"density_atomic": 0.048231832691037445,
"volume": 290.26473220872475,
"volume_molar": 12.485821964461758,
"formula_full": "Zn1 Cr4 Cu1 Se8",
"formula_reduced": "ZnCr4CuSe8",
"formula_anonymous": "ABC4D8",
"energy": -83.19473615,
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"updated_at": "2021-11-28T01:34:34.704000Z",
"spacegroup": 216
},
{
"id": "mp-1025224",
"created_at": "2022-09-04T14:39:34.671404Z",
"structure_string": "V1 Cr2 S4\n1.0\n1.711559 6.249497 0.000000\n-1.711559 6.249497 0.000000\n0.000000 2.947752 5.354299\nV Cr S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 V\n0.741461 0.741461 0.275691 Cr\n0.258539 0.258539 0.724309 Cr\n0.875927 0.875927 0.447248 S\n0.124073 0.124073 0.552752 S\n0.632711 0.632711 0.028126 S\n0.367289 0.367289 0.971874 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"V",
"Cr",
"S"
],
"chemical_system": "Cr-S-V",
"density": 4.105472347198461,
"density_atomic": 0.06111227989451214,
"volume": 114.54326384292851,
"volume_molar": 9.854223685313341,
"formula_full": "V1 Cr2 S4",
"formula_reduced": "V(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -52.33085435,
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"updated_at": "2021-11-28T01:34:34.698000Z",
"spacegroup": 12
},
{
"id": "mp-631566",
"created_at": "2022-09-04T14:39:14.907147Z",
"structure_string": "Ta1 Au1 Br1\n1.0\n0.000000 3.159221 3.159221\n3.159221 0.000000 3.159221\n3.159221 3.159221 0.000000\nTa Au Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Au\n0.750000 0.750000 0.750000 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 12.055143065689377,
"density_atomic": 0.04757198095042752,
"volume": 63.0623308103599,
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"formula_full": "Ta1 Au1 Br1",
"formula_reduced": "TaAuBr",
"formula_anonymous": "ABC",
"energy": -13.949497140000002,
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"updated_at": "2021-11-28T01:34:34.696000Z",
"spacegroup": 216
},
{
"id": "mp-30365",
"created_at": "2022-09-04T14:39:10.599560Z",
"structure_string": "Be4 Au4\n1.0\n4.723566 0.000000 0.000000\n0.000000 4.723566 0.000000\n0.000000 0.000000 4.723566\nBe Au\n4 4\ndirect\n0.153453 0.346547 0.653453 Be\n0.346547 0.653453 0.153453 Be\n0.653453 0.153453 0.346547 Be\n0.846547 0.846547 0.846547 Be\n0.844944 0.655056 0.344944 Au\n0.655056 0.344944 0.844944 Au\n0.344944 0.844944 0.655056 Au\n0.155056 0.155056 0.155056 Au\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Au-Be",
"density": 12.98140039607364,
"density_atomic": 0.07590668464058326,
"volume": 105.39256243214747,
"volume_molar": 7.933610575293501,
"formula_full": "Be4 Au4",
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"updated_at": "2021-11-28T01:34:34.696000Z",
"spacegroup": 198
},
{
"id": "mp-540424",
"created_at": "2022-09-04T14:39:22.215362Z",
"structure_string": "Cr2 P8 O24\n1.0\n13.567851 0.000000 0.000000\n0.000000 5.158520 0.000000\n0.000000 1.359805 7.317399\nCr P O\n2 8 24\ndirect\n0.232622 0.996616 0.507036 Cr\n0.732622 0.003384 0.492964 Cr\n0.177881 0.632984 0.898613 P\n0.677881 0.367016 0.101387 P\n0.595949 0.524370 0.433319 P\n0.095949 0.475630 0.566681 P\n0.870352 0.480832 0.557279 P\n0.370352 0.519168 0.442721 P\n0.321565 0.281354 0.130212 P\n0.821565 0.718646 0.869788 P\n0.611506 0.796858 0.475960 O\n0.111506 0.203142 0.524040 O\n0.351545 0.528624 0.229120 O\n0.851545 0.471376 0.770880 O\n0.268578 0.426710 0.949252 O\n0.768578 0.573290 0.050748 O\n0.108550 0.466447 0.780956 O\n0.608550 0.533553 0.219044 O\n0.483698 0.446920 0.472413 O\n0.983698 0.553080 0.527587 O\n0.625953 0.303593 0.942160 O\n0.125953 0.696407 0.057840 O\n0.655343 0.303996 0.542339 O\n0.155343 0.696004 0.457661 O\n0.313933 0.294666 0.555882 O\n0.813933 0.705334 0.444118 O\n0.854657 0.210701 0.511575 O\n0.354657 0.789299 0.488425 O\n0.726022 0.141808 0.237149 O\n0.226022 0.858192 0.762851 O\n0.240555 0.127119 0.251783 O\n0.740555 0.872881 0.748217 O\n0.407346 0.125450 0.089870 O\n0.907346 0.874550 0.910130 O\n",
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"volume": 512.1449809506503,
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"formula_full": "Cr2 P8 O24",
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{
"id": "mp-1080791",
"created_at": "2022-09-04T14:39:42.559804Z",
"structure_string": "U2 Cu2 Bi4\n1.0\n4.571251 0.000000 0.000000\n0.000000 4.571251 0.000000\n0.000000 0.000000 9.256990\nU Cu Bi\n2 2 4\ndirect\n0.000000 0.500000 0.725397 U\n0.500000 0.000000 0.274603 U\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.320467 Bi\n0.500000 0.000000 0.679533 Bi\n",
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{
"id": "mp-1234159",
"created_at": "2022-09-04T14:39:41.050425Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n9.595581 0.169831 -0.596074\n4.630609 -7.080679 0.068274\n5.189103 -1.975782 -7.152457\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.120811 0.625281 0.725712 Mg\n0.872461 0.635806 0.647606 Mn\n0.423494 0.868194 0.877430 Mn\n0.974125 0.365660 0.388304 Mn\n0.572318 0.142390 0.123820 V\n0.002823 0.000318 0.990358 Cr\n0.520956 0.485022 0.493299 Cr\n0.260350 0.255732 0.569305 P\n0.290883 0.926055 0.287581 P\n0.278059 0.538590 0.965068 P\n0.749078 0.452964 0.030241 P\n0.730998 0.053003 0.722796 P\n0.732763 0.766601 0.404994 P\n0.127623 0.087613 0.381451 O\n0.091533 0.504612 0.089280 O\n0.074773 0.361153 0.561908 O\n0.228835 0.089341 0.758078 O\n0.422416 0.181751 0.383775 O\n0.312396 0.392500 0.583397 O\n0.270571 0.898154 0.145846 O\n0.313050 0.736441 0.447366 O\n0.629206 0.609095 0.929662 O\n0.345097 0.547142 0.755487 O\n0.774753 0.253236 0.028011 O\n0.540519 0.036234 0.808020 O\n0.477484 0.969279 0.176177 O\n0.244582 0.742979 0.965133 O\n0.666145 0.451996 0.235686 O\n0.427129 0.385783 0.027024 O\n0.735826 0.239226 0.553981 O\n0.746246 0.088053 0.866292 O\n0.694513 0.604721 0.414872 O\n0.597101 0.834785 0.592299 O\n0.754192 0.925314 0.210713 O\n0.932968 0.680803 0.374547 O\n0.942826 0.479804 0.894421 O\n0.894532 0.862942 0.668629 O\n",
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"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
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{
"id": "mp-21547",
"created_at": "2022-09-04T14:39:31.917928Z",
"structure_string": "Na24 In8 Sb16\n1.0\n8.038518 0.000000 0.000000\n0.000000 10.461862 0.000000\n0.000000 0.823462 16.817136\nNa In Sb\n24 8 16\ndirect\n0.155132 0.871838 0.702010 Na\n0.655132 0.128162 0.797990 Na\n0.844868 0.128162 0.297990 Na\n0.344868 0.871838 0.202010 Na\n0.490291 0.561576 0.106509 Na\n0.990291 0.438424 0.393491 Na\n0.509709 0.438424 0.893491 Na\n0.009709 0.561576 0.606509 Na\n0.970282 0.187924 0.647374 Na\n0.470282 0.812076 0.852626 Na\n0.029718 0.812076 0.352626 Na\n0.529718 0.187924 0.147374 Na\n0.847231 0.383346 0.046948 Na\n0.347231 0.616654 0.453052 Na\n0.152769 0.616654 0.953052 Na\n0.652769 0.383346 0.546948 Na\n0.969117 0.929616 0.892025 Na\n0.469117 0.070384 0.607975 Na\n0.030883 0.070384 0.107975 Na\n0.530883 0.929616 0.392025 Na\n0.012261 0.322660 0.862285 Na\n0.512261 0.677340 0.637715 Na\n0.987739 0.677340 0.137715 Na\n0.487739 0.322660 0.362286 Na\n0.851059 0.639449 0.791434 In\n0.351059 0.360551 0.708566 In\n0.148941 0.360551 0.208566 In\n0.648941 0.639449 0.291434 In\n0.862374 0.874157 0.542183 In\n0.362374 0.125843 0.957817 In\n0.137626 0.125843 0.457817 In\n0.637626 0.874157 0.042183 In\n0.761378 0.649097 0.961859 Sb\n0.261378 0.350903 0.538141 Sb\n0.238622 0.350903 0.038141 Sb\n0.738622 0.649097 0.461859 Sb\n0.758495 0.879575 0.708786 Sb\n0.258495 0.120425 0.791214 Sb\n0.241505 0.120425 0.291214 Sb\n0.741505 0.879575 0.208786 Sb\n0.781942 0.406580 0.226511 Sb\n0.281942 0.593420 0.273489 Sb\n0.218058 0.593420 0.773489 Sb\n0.718058 0.406580 0.726511 Sb\n0.271533 0.872768 0.021856 Sb\n0.771533 0.127232 0.478144 Sb\n0.728467 0.127232 0.978144 Sb\n0.228467 0.872768 0.521856 Sb\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"In",
"Sb"
],
"chemical_system": "In-Na-Sb",
"density": 4.013676749818544,
"density_atomic": 0.033939405084946556,
"volume": 1414.2852498404536,
"volume_molar": 17.74380176943954,
"formula_full": "Na24 In8 Sb16",
"formula_reduced": "Na3InSb2",
"formula_anonymous": "AB2C3",
"energy": -140.77122506,
"energy_per_atom": -2.9327338554166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.69922506,
"band_gap": 0.2848000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.689000Z",
"spacegroup": 14
},
{
"id": "mp-1292671",
"created_at": "2022-09-04T14:39:41.193261Z",
"structure_string": "Li6 Ti2 Mn8 O16\n1.0\n-3.531340 -4.327806 -2.540427\n-5.189702 4.929254 -7.823255\n5.304376 1.665141 -2.669849\nLi Ti Mn O\n6 2 8 16\ndirect\n0.999800 0.499179 0.999958 Li\n0.000046 0.001067 0.500192 Li\n0.999993 0.249990 0.749821 Li\n0.999980 0.749980 0.250109 Li\n0.521502 0.485101 0.506826 Li\n0.478360 0.014924 0.992905 Li\n0.500085 0.250030 0.750075 Ti\n0.499940 0.750005 0.249999 Ti\n0.500024 0.750013 0.750074 Mn\n0.500010 0.249967 0.249926 Mn\n0.006926 0.001414 0.000111 Mn\n0.992902 0.498673 0.499816 Mn\n0.000269 0.249964 0.250107 Mn\n0.000248 0.749886 0.750220 Mn\n0.501302 0.998062 0.506612 Mn\n0.498872 0.501826 0.993423 Mn\n0.243105 0.642653 0.101520 O\n0.274765 0.132936 0.636361 O\n0.725350 0.366963 0.863596 O\n0.756823 0.857341 0.398557 O\n0.781819 0.864186 0.863544 O\n0.735932 0.369873 0.362756 O\n0.264065 0.130046 0.137118 O\n0.218104 0.635859 0.636676 O\n0.268047 0.863739 0.360478 O\n0.268984 0.358934 0.878038 O\n0.714718 0.626532 0.588280 O\n0.734856 0.128302 0.094257 O\n0.265177 0.371754 0.405652 O\n0.285196 0.873502 0.911801 O\n0.731063 0.140983 0.621742 O\n0.731737 0.636313 0.139449 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.21130965595315,
"density_atomic": 0.09744024243303537,
"volume": 328.40640787600273,
"volume_molar": 6.18034254598519,
"formula_full": "Li6 Ti2 Mn8 O16",
"formula_reduced": "Li3TiMn4O8",
"formula_anonymous": "AB3C4D8",
"energy": -254.77091135,
"energy_per_atom": -7.9615909796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.43491135,
"band_gap": 0.1368,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0028099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.689000Z",
"spacegroup": 2
}
]
}