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{
"id": "mp-558497",
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"structure_string": "Cr4 P12 O36\n1.0\n6.005032 0.000021 2.531728\n-0.641787 13.192346 1.522218\n-6.010844 0.028726 5.869255\nCr P O\n4 12 36\ndirect\n0.757685 0.750224 0.997876 Cr\n0.490319 0.500364 0.497697 Cr\n0.257497 0.250386 0.997798 Cr\n0.990163 0.000418 0.497825 Cr\n0.748027 0.274808 0.672921 P\n0.248060 0.774827 0.672937 P\n0.174891 0.024826 0.172917 P\n0.674866 0.524804 0.172897 P\n0.310616 0.475668 0.820344 P\n0.810607 0.975668 0.820378 P\n0.759755 0.225673 0.320378 P\n0.259769 0.725689 0.320403 P\n0.420041 0.124580 0.738887 P\n0.920043 0.624585 0.738867 P\n0.068847 0.374570 0.238878 P\n0.568846 0.874601 0.238848 P\n0.785694 0.112381 0.333714 O\n0.285755 0.612393 0.333760 O\n0.298009 0.362393 0.833742 O\n0.797993 0.862379 0.833748 O\n0.403626 0.155875 0.899437 O\n0.903605 0.655875 0.899401 O\n0.245813 0.405869 0.399420 O\n0.745780 0.905898 0.399418 O\n0.869462 0.025960 0.675536 O\n0.369494 0.525944 0.675548 O\n0.556044 0.275931 0.175510 O\n0.056041 0.775928 0.175530 O\n0.129948 0.354260 0.090842 O\n0.629973 0.854269 0.090831 O\n0.210870 0.104284 0.590845 O\n0.710876 0.604272 0.590874 O\n0.631864 0.479272 0.328438 O\n0.131880 0.979282 0.328472 O\n0.946566 0.229265 0.828454 O\n0.446571 0.729266 0.828436 O\n0.684122 0.384414 0.665184 O\n0.184126 0.884406 0.665180 O\n0.231066 0.134436 0.165201 O\n0.731049 0.634405 0.165174 O\n0.974017 0.273566 0.300759 O\n0.473979 0.773590 0.300768 O\n0.576759 0.023575 0.800776 O\n0.076769 0.523584 0.800769 O\n0.539178 0.206633 0.653335 O\n0.039200 0.706620 0.653374 O\n0.864147 0.456618 0.153357 O\n0.364195 0.956649 0.153349 O\n0.966106 0.011117 0.000542 O\n0.466142 0.511094 0.000555 O\n0.784422 0.261095 0.500537 O\n0.284431 0.761108 0.500534 O\n",
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{
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"structure_string": "In1 Ga1 Co1 S4\n1.0\n1.846584 -3.198378 0.000000\n1.846584 3.198378 0.000000\n0.000000 0.000000 12.311484\nIn Ga Co S\n1 1 1 4\ndirect\n0.000000 0.000000 0.779521 In\n0.666667 0.333333 0.221736 Ga\n0.333333 0.666667 0.490599 Co\n0.666667 0.333333 0.885019 S\n0.000000 0.000000 0.138702 S\n0.666667 0.333333 0.406167 S\n0.000000 0.000000 0.578256 S\n",
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{
"id": "mp-5473",
"created_at": "2022-09-04T14:47:57.171427Z",
"structure_string": "Ca4 Mg4 Si4\n1.0\n4.428212 0.000000 0.000000\n0.000000 7.478383 0.000000\n0.000000 0.000000 8.321763\nCa Mg Si\n4 4 4\ndirect\n0.250000 0.019581 0.179984 Ca\n0.750000 0.980419 0.820016 Ca\n0.250000 0.519581 0.320016 Ca\n0.750000 0.480419 0.679984 Ca\n0.750000 0.856500 0.436910 Mg\n0.250000 0.643500 0.936910 Mg\n0.750000 0.356500 0.063090 Mg\n0.250000 0.143500 0.563090 Mg\n0.250000 0.269916 0.884149 Si\n0.750000 0.230084 0.384149 Si\n0.250000 0.769916 0.615851 Si\n0.750000 0.730084 0.115851 Si\n",
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{
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"structure_string": "Y2 Hf2 F14\n1.0\n0.000000 -5.705132 0.000000\n-5.956411 0.000000 1.335272\n-0.088399 0.000000 -8.270489\nY Hf F\n2 2 14\ndirect\n0.697173 0.656273 0.685471 Y\n0.197173 0.343727 0.314529 Y\n0.707600 0.811004 0.223596 Hf\n0.207600 0.188996 0.776404 Hf\n0.888525 0.453109 0.477350 F\n0.388525 0.546891 0.522650 F\n0.426089 0.928020 0.769531 F\n0.926089 0.071980 0.230469 F\n0.946439 0.961353 0.759835 F\n0.446439 0.038647 0.240165 F\n0.995947 0.454662 0.787394 F\n0.495947 0.545338 0.212606 F\n0.703909 0.755611 0.977260 F\n0.203909 0.244389 0.022740 F\n0.710953 0.861377 0.471410 F\n0.210953 0.138623 0.528590 F\n0.499726 0.378070 0.782650 F\n0.999726 0.621930 0.217350 F\n",
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"density": 4.719930834096091,
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"formula_full": "Y2 Hf2 F14",
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{
"id": "mp-12921",
"created_at": "2022-09-04T14:47:57.224022Z",
"structure_string": "Pr2 P2 Ir2\n1.0\n-2.071098 2.071098 7.142245\n2.071098 -2.071098 7.142245\n2.071098 2.071098 -7.142245\nPr P Ir\n2 2 2\ndirect\n0.751064 0.751064 0.000000 Pr\n0.501064 0.001064 0.500000 Pr\n0.329668 0.329668 0.000000 P\n0.079668 0.579668 0.500000 P\n0.912288 0.412288 0.500000 Ir\n0.162288 0.162288 0.000000 Ir\n",
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{
"id": "mp-756717",
"created_at": "2022-09-04T14:47:57.035343Z",
"structure_string": "V4 Ge4 O16\n1.0\n4.307213 0.000476 -0.291927\n0.000520 4.727267 -0.000056\n0.789104 -0.000052 11.601953\nV Ge O\n4 4 16\ndirect\n0.500603 0.749928 0.070904 V\n0.999499 0.249936 0.429197 V\n0.000420 0.750093 0.570802 V\n0.499501 0.250050 0.929112 V\n0.999948 0.750109 0.821636 Ge\n0.500060 0.250131 0.678370 Ge\n0.499897 0.749842 0.321579 Ge\n0.000143 0.249888 0.178438 Ge\n0.230051 0.081434 0.307060 O\n0.269914 0.581475 0.193001 O\n0.269843 0.081429 0.806938 O\n0.230108 0.581438 0.692989 O\n0.769863 0.418558 0.307022 O\n0.730152 0.918572 0.193034 O\n0.730076 0.418587 0.806967 O\n0.769939 0.918614 0.692967 O\n0.251912 0.577023 0.438071 O\n0.248073 0.077026 0.061954 O\n0.251856 0.077057 0.561923 O\n0.248159 0.577063 0.938062 O\n0.751961 0.422886 0.061888 O\n0.748045 0.922896 0.438113 O\n0.751845 0.922964 0.938015 O\n0.748133 0.423001 0.561958 O\n",
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{
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"structure_string": "Ca1 Nd4 Rh4 O12\n1.0\n6.240499 0.873049 0.000000\n1.005550 6.311530 0.000000\n0.000000 0.000000 7.555809\nCa Nd Rh O\n1 4 4 12\ndirect\n0.918878 0.834762 0.750000 Ca\n0.484703 0.574366 0.750000 Nd\n0.043890 0.940785 0.250000 Nd\n0.170763 0.161992 0.750000 Nd\n0.525779 0.385862 0.250000 Nd\n0.495497 0.978673 0.486009 Rh\n0.978160 0.503594 0.478919 Rh\n0.978160 0.503594 0.021081 Rh\n0.495497 0.978673 0.013991 Rh\n0.756801 0.104376 0.446923 O\n0.327987 0.338506 0.539012 O\n0.649320 0.646618 0.051618 O\n0.222457 0.855272 0.945956 O\n0.222457 0.855272 0.554044 O\n0.649320 0.646618 0.448382 O\n0.327987 0.338506 0.960988 O\n0.756801 0.104376 0.053077 O\n0.372539 0.059227 0.250000 O\n0.877074 0.480772 0.750000 O\n0.104533 0.559040 0.250000 O\n0.566397 0.919948 0.750000 O\n",
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{
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{
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{
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"density": 0.7487937494306194,
"density_atomic": 0.005150486838741307,
"volume": 776.6256133133879,
"volume_molar": 116.9237190298638,
"formula_full": "Mg1 Zn2 Pt1",
"formula_reduced": "MgZn2Pt",
"formula_anonymous": "ABC2",
"energy": -5.36654704,
"energy_per_atom": -1.34163676,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.36654704,
"band_gap": 0.2315999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.115000Z",
"spacegroup": 71
},
{
"id": "mp-1174012",
"created_at": "2022-09-04T14:47:57.049601Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.879998 5.009410 0.000000\n-2.879998 5.009410 0.000000\n0.000000 1.672855 4.753299\nLi Co O\n5 3 8\ndirect\n0.244872 0.755128 0.500000 Li\n0.249269 0.249269 0.499509 Li\n0.750731 0.750731 0.500491 Li\n0.755128 0.244872 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.389755 0.852177 0.779151 O\n0.380172 0.380172 0.767929 O\n0.861647 0.861647 0.772270 O\n0.852177 0.389755 0.779151 O\n0.147823 0.610245 0.220849 O\n0.138353 0.138353 0.227730 O\n0.619828 0.619828 0.232071 O\n0.610245 0.147823 0.220849 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.110405868274582,
"density_atomic": 0.11665841957706719,
"volume": 137.15255236618424,
"volume_molar": 5.162199849640203,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.47234801,
"energy_per_atom": -6.092021750625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.06234801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1061271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.619000Z",
"spacegroup": 12
},
{
"id": "mp-570321",
"created_at": "2022-09-04T14:47:57.070390Z",
"structure_string": "In2 Sb4 Se8 Br2\n1.0\n2.029608 10.660674 0.000000\n-2.029608 10.660674 0.000000\n0.000000 6.061048 10.859830\nIn Sb Se Br\n2 4 8 2\ndirect\n0.336702 0.336702 0.439918 In\n0.663298 0.663298 0.560082 In\n0.296138 0.296138 0.090338 Sb\n0.703862 0.703862 0.909662 Sb\n0.950980 0.950980 0.780733 Sb\n0.049020 0.049020 0.219267 Sb\n0.900701 0.900701 0.022510 Se\n0.320519 0.320519 0.860986 Se\n0.679481 0.679481 0.139014 Se\n0.537258 0.537258 0.782259 Se\n0.788744 0.788744 0.345819 Se\n0.462742 0.462742 0.217741 Se\n0.211256 0.211256 0.654181 Se\n0.099299 0.099299 0.977490 Se\n0.896728 0.896728 0.528214 Br\n0.103272 0.103272 0.471786 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
"In",
"Sb",
"Se",
"Br"
],
"chemical_system": "Br-In-Sb-Se",
"density": 5.329025714305604,
"density_atomic": 0.0340463164231988,
"volume": 469.94804962506214,
"volume_molar": 17.688083154559934,
"formula_full": "In2 Sb4 Se8 Br2",
"formula_reduced": "InSb2Se4Br",
"formula_anonymous": "ABC2D4",
"energy": -64.61537285,
"energy_per_atom": -4.038460803125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.77137285,
"band_gap": 1.1103000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.082000Z",
"spacegroup": 12
}
]
}