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{
"id": "mp-1207938",
"created_at": "2022-09-04T14:44:53.968027Z",
"structure_string": "V2 Zn3 O11\n1.0\n3.017930 -5.227209 0.000000\n3.017930 5.227209 0.000000\n0.000000 0.000000 7.097002\nV Zn O\n2 3 11\ndirect\n0.000000 0.000000 0.251923 V\n0.000000 0.000000 0.748077 V\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.333333 0.666667 0.655269 O\n0.666667 0.333333 0.344731 O\n0.156576 0.843424 0.337426 O\n0.843424 0.156576 0.662574 O\n0.156576 0.313151 0.337426 O\n0.843424 0.686849 0.662574 O\n0.686849 0.843424 0.337426 O\n0.313151 0.156576 0.662574 O\n0.333333 0.666667 0.845662 O\n0.666667 0.333333 0.154338 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1226317",
"created_at": "2022-09-04T14:44:54.002002Z",
"structure_string": "Cr2 Ag2 Sn2 Se4 S4\n1.0\n-3.800529 3.889300 5.415622\n3.800529 -3.889300 5.415622\n3.800529 3.889300 -5.415622\nCr Ag Sn Se S\n2 2 2 4 4\ndirect\n0.370488 0.629711 0.259223 Cr\n0.370488 0.111266 0.740777 Cr\n0.758239 0.258239 0.500000 Ag\n0.993866 0.993866 0.000000 Ag\n0.887136 0.629763 0.257373 Sn\n0.372390 0.629763 0.742627 Sn\n0.605429 0.363157 0.757728 Se\n0.605429 0.847701 0.242272 Se\n0.163364 0.378141 0.785224 Se\n0.592917 0.378141 0.214776 Se\n0.145621 0.883503 0.737881 S\n0.145621 0.407740 0.262119 S\n0.581033 0.869505 0.711527 S\n0.157978 0.869505 0.288473 S\n",
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"density": 5.19238862424471,
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"formula_full": "Cr2 Ag2 Sn2 Se4 S4",
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"updated_at": "2021-11-28T01:36:46.450000Z",
"spacegroup": 44
},
{
"id": "mp-1247516",
"created_at": "2022-09-04T14:44:51.490998Z",
"structure_string": "Ba2 Pd1 N2\n1.0\n0.000000 -4.157276 0.000000\n-4.153956 0.000000 0.000000\n2.076978 2.078638 -6.681132\nBa Pd N\n2 1 2\ndirect\n0.854105 0.854105 0.208210 Ba\n0.145895 0.145895 0.791790 Ba\n0.500000 0.500000 0.500000 Pd\n0.354803 0.354803 0.209608 N\n0.645197 0.645197 0.790392 N\n",
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"formula_full": "Ba2 Pd1 N2",
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"formula_anonymous": "AB2C2",
"energy": -27.86965691,
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"spacegroup": 139
},
{
"id": "mp-19313",
"created_at": "2022-09-04T14:44:56.549550Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.228382 -0.001322 3.019734\n1.742498 4.928519 3.018087\n-1.741520 -4.929845 3.019687\nZn Fe O\n2 4 8\ndirect\n0.875000 0.750000 0.875000 Zn\n0.125000 0.250000 0.125000 Zn\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.739411 0.021139 0.739411 O\n0.739411 0.478861 0.739411 O\n0.260546 0.978864 0.718273 O\n0.260589 0.978861 0.260589 O\n0.260589 0.521139 0.260589 O\n0.739454 0.021136 0.281727 O\n0.281727 0.478864 0.739454 O\n0.718273 0.521136 0.260546 O\n",
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"chemical_system": "Fe-O-Zn",
"density": 5.1460318228408335,
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"volume": 155.59574324723965,
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"formula_full": "Zn2 Fe4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "mp-1208440",
"created_at": "2022-09-04T14:44:53.488962Z",
"structure_string": "Ti4 As8 O36\n1.0\n0.000000 5.252220 0.000000\n8.391361 0.000000 -3.002810\n-8.282243 0.000000 -13.262275\nTi As O\n4 8 36\ndirect\n0.236279 0.759619 0.523388 Ti\n0.763721 0.240381 0.476612 Ti\n0.736279 0.740381 0.976612 Ti\n0.263721 0.259619 0.023388 Ti\n0.270427 0.146987 0.601338 As\n0.729573 0.853013 0.398662 As\n0.770427 0.353013 0.898662 As\n0.229573 0.646987 0.101338 As\n0.234803 0.889331 0.884322 As\n0.765197 0.110669 0.115678 As\n0.734803 0.610669 0.615678 As\n0.265197 0.389331 0.384322 As\n0.568568 0.249351 0.949710 O\n0.431432 0.750649 0.050290 O\n0.068568 0.250649 0.550290 O\n0.931432 0.749351 0.449710 O\n0.193439 0.913646 0.778208 O\n0.806561 0.086354 0.221792 O\n0.693439 0.586354 0.721792 O\n0.306561 0.413646 0.278208 O\n0.075425 0.357878 0.938665 O\n0.924575 0.642122 0.061335 O\n0.575425 0.142122 0.561335 O\n0.424575 0.857878 0.438665 O\n0.155684 0.963655 0.591313 O\n0.844316 0.036345 0.408687 O\n0.655684 0.536345 0.908687 O\n0.344316 0.463655 0.091313 O\n0.286028 0.234717 0.713125 O\n0.713972 0.765283 0.286875 O\n0.786028 0.265283 0.786875 O\n0.213972 0.734717 0.213125 O\n0.357550 0.480584 0.745721 O\n0.642450 0.519416 0.254279 O\n0.857550 0.019416 0.754279 O\n0.142450 0.980584 0.245721 O\n0.538893 0.752539 0.593890 O\n0.461107 0.247461 0.406110 O\n0.038893 0.747461 0.906110 O\n0.961107 0.252539 0.093890 O\n0.160065 0.062268 0.951659 O\n0.839935 0.937732 0.048341 O\n0.660065 0.437732 0.548341 O\n0.339935 0.562268 0.451659 O\n0.047050 0.659744 0.603855 O\n0.952950 0.340256 0.396145 O\n0.547050 0.840256 0.896145 O\n0.452950 0.159744 0.103855 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "As-O-Ti",
"density": 3.173747526703595,
"density_atomic": 0.06712023131936995,
"volume": 715.1346033300674,
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"formula_full": "Ti4 As8 O36",
"formula_reduced": "TiAs2O9",
"formula_anonymous": "AB2C9",
"energy": -319.88079428000003,
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},
{
"id": "mp-1237012",
"created_at": "2022-09-04T14:44:51.975421Z",
"structure_string": "Ni3 H6 S1 O3\n1.0\n-2.412737 -5.598909 -0.107627\n-2.597034 5.770364 0.690856\n0.965667 -0.415905 -7.446737\nNi H S O\n3 6 1 3\ndirect\n0.916633 0.972833 0.412092 Ni\n0.398046 0.474507 0.128184 Ni\n0.941455 0.552470 0.961284 Ni\n0.701359 0.320014 0.804781 H\n0.559203 0.693403 0.334901 H\n0.550144 0.895111 0.824597 H\n0.890058 0.865919 0.709216 H\n0.437430 0.765405 0.744164 H\n0.049222 0.256931 0.830069 H\n0.134569 0.017105 0.158199 S\n0.824524 0.753028 0.990499 O\n0.097851 0.397237 0.952668 O\n0.009175 0.036037 0.659017 O\n",
"nsites": 13,
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"elements": [
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S",
"density": 2.0930558054885045,
"density_atomic": 0.06249671876127316,
"volume": 208.01092053580908,
"volume_molar": 9.635931100644747,
"formula_full": "Ni3 H6 S1 O3",
"formula_reduced": "Ni3H6SO3",
"formula_anonymous": "AB3C3D6",
"energy": -59.9209853,
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"spacegroup": 1
},
{
"id": "mp-11467",
"created_at": "2022-09-04T14:44:53.592984Z",
"structure_string": "Nd1 Hg1\n1.0\n3.843222 0.000000 0.000000\n0.000000 3.843222 0.000000\n0.000000 0.000000 3.843222\nNd Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Hg\n",
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"density": 10.087190974464859,
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"volume": 56.76575459544017,
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"formula_full": "Nd1 Hg1",
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{
"id": "mp-21549",
"created_at": "2022-09-04T14:44:51.536481Z",
"structure_string": "Li4 Cr4 Ge8 O24\n1.0\n8.869296 0.000000 0.000000\n0.000000 5.437409 0.000000\n0.000000 2.192848 9.437776\nLi Cr Ge O\n4 4 8 24\ndirect\n0.013518 0.036575 0.741720 Li\n0.513518 0.463425 0.258280 Li\n0.986482 0.963425 0.258280 Li\n0.486482 0.536575 0.741720 Li\n0.841202 0.538730 0.748349 Cr\n0.341202 0.961270 0.251651 Cr\n0.158798 0.461270 0.251651 Cr\n0.658798 0.038730 0.748349 Cr\n0.155646 0.272415 0.953259 Ge\n0.655646 0.227585 0.046741 Ge\n0.844354 0.727585 0.046741 Ge\n0.344354 0.772415 0.953259 Ge\n0.658815 0.826288 0.445539 Ge\n0.158815 0.673712 0.554461 Ge\n0.341185 0.173712 0.554461 Ge\n0.841185 0.326288 0.445539 Ge\n0.166138 0.183541 0.142717 O\n0.666138 0.316459 0.857283 O\n0.833862 0.816459 0.857283 O\n0.333862 0.683541 0.142717 O\n0.975261 0.327754 0.885904 O\n0.475261 0.172246 0.114096 O\n0.024739 0.672246 0.114096 O\n0.524739 0.827754 0.885904 O\n0.208507 0.007678 0.883086 O\n0.708507 0.492322 0.116914 O\n0.791493 0.992322 0.116914 O\n0.291493 0.507678 0.883086 O\n0.668404 0.759105 0.635740 O\n0.168404 0.740895 0.364260 O\n0.331596 0.240895 0.364260 O\n0.831596 0.259105 0.635740 O\n0.495503 0.743791 0.368482 O\n0.995503 0.756209 0.631518 O\n0.504497 0.256209 0.631518 O\n0.004497 0.243791 0.368482 O\n0.811784 0.659207 0.387045 O\n0.311784 0.840793 0.612955 O\n0.188216 0.340793 0.612955 O\n0.688216 0.159207 0.387045 O\n",
"nsites": 40,
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"elements": [
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"density": 4.381153708888748,
"density_atomic": 0.08788387042968362,
"volume": 455.1460899984397,
"volume_molar": 6.8523845508355805,
"formula_full": "Li4 Cr4 Ge8 O24",
"formula_reduced": "LiCr(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -291.54688593,
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{
"id": "mp-1182135",
"created_at": "2022-09-04T14:44:57.261024Z",
"structure_string": "Cu2 H16 C4 N4 Cl8\n1.0\n5.303345 0.000000 -2.603180\n0.000000 6.154857 0.000000\n1.908395 0.000000 16.014713\nCu H C N Cl\n2 16 4 4 8\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.297077 0.907181 0.178749 H\n0.202923 0.407182 0.821251 H\n0.702923 0.092819 0.821251 H\n0.797077 0.592819 0.178749 H\n0.202522 0.439290 0.370662 H\n0.297478 0.939290 0.629338 H\n0.797478 0.560710 0.629338 H\n0.702522 0.060710 0.370662 H\n0.167735 0.754376 0.368728 H\n0.332265 0.254376 0.631272 H\n0.832265 0.245624 0.631272 H\n0.667735 0.745624 0.368728 H\n0.058972 0.495820 0.518389 H\n0.441028 0.995820 0.481611 H\n0.941028 0.504180 0.481611 H\n0.558972 0.004180 0.518389 H\n0.309609 0.586251 0.369910 C\n0.190391 0.086251 0.630090 C\n0.690391 0.413749 0.630090 C\n0.809609 0.913749 0.369910 C\n0.017186 0.923022 0.370442 N\n0.482814 0.423022 0.629558 N\n0.982814 0.076978 0.629558 N\n0.517186 0.576978 0.370442 N\n0.754320 0.415657 0.214611 Cl\n0.745680 0.915657 0.785389 Cl\n0.245680 0.584343 0.785389 Cl\n0.254320 0.084343 0.214611 Cl\n0.763663 0.302258 0.955706 Cl\n0.736337 0.802258 0.044294 Cl\n0.236337 0.697742 0.044294 Cl\n0.263663 0.197742 0.955706 Cl\n",
"nsites": 34,
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"elements": [
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],
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"density": 1.5932986591691636,
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"volume": 553.3182210367632,
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"formula_full": "Cu2 H16 C4 N4 Cl8",
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{
"id": "mp-1213008",
"created_at": "2022-09-04T14:44:54.004445Z",
"structure_string": "Cs1 Li2 C1\n1.0\n0.000000 3.365719 3.365719\n3.365719 0.000000 3.365719\n3.365719 3.365719 0.000000\nCs Li C\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Cs1 Li2 C1",
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{
"id": "mp-1212734",
"created_at": "2022-09-04T14:44:54.337657Z",
"structure_string": "Fe2 H4 C4 O8\n1.0\n2.710311 5.488766 0.000000\n-2.710311 5.488766 0.000000\n0.000000 5.473469 7.591390\nFe H C O\n2 4 4 8\ndirect\n0.332542 0.667458 0.750000 Fe\n0.667458 0.332542 0.250000 Fe\n0.175612 0.512129 0.749073 H\n0.824388 0.487871 0.250927 H\n0.487871 0.824388 0.750927 H\n0.512129 0.175612 0.249073 H\n0.782003 0.116260 0.851916 C\n0.217997 0.883740 0.148084 C\n0.883740 0.217997 0.648084 C\n0.116260 0.782003 0.351916 C\n0.711378 0.463379 0.572797 O\n0.288622 0.536621 0.427203 O\n0.536621 0.288622 0.927203 O\n0.463379 0.711378 0.072797 O\n0.952816 0.868986 0.926569 O\n0.047184 0.131014 0.073431 O\n0.131014 0.047184 0.573431 O\n0.868986 0.952816 0.426569 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Fe",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O",
"density": 2.1450101304109324,
"density_atomic": 0.07969431869070744,
"volume": 225.86302632007877,
"volume_molar": 7.556549649883885,
"formula_full": "Fe2 H4 C4 O8",
"formula_reduced": "FeH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -121.66196805,
"energy_per_atom": -6.758998225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.93796805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.968000Z",
"spacegroup": 15
},
{
"id": "mp-977152",
"created_at": "2022-09-04T14:45:00.731946Z",
"structure_string": "Np1 Ti1 O3\n1.0\n3.918337 0.000000 0.000000\n0.000000 3.918337 0.000000\n0.000000 0.000000 3.918337\nNp Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"Ti",
"O"
],
"chemical_system": "Np-O-Ti",
"density": 9.187812747477974,
"density_atomic": 0.08311217523032698,
"volume": 60.159657548892305,
"volume_molar": 7.245798516656521,
"formula_full": "Np1 Ti1 O3",
"formula_reduced": "NpTiO3",
"formula_anonymous": "ABC3",
"energy": -51.40918201,
"energy_per_atom": -10.281836402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.34818201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2813682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.704000Z",
"spacegroup": 221
}
]
}