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{
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"results": [
{
"id": "mp-1247588",
"created_at": "2022-09-04T14:43:05.695328Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O84\n1.0\n10.996254 -0.053083 -0.115032\n-0.070716 15.514679 -0.003859\n-0.111427 -0.001126 10.990452\nSr Ca Mn Cr O\n4 28 24 8 84\ndirect\n0.000213 0.114537 0.503938 Sr\n0.509501 0.384950 0.986207 Sr\n0.238062 0.386667 0.246079 Sr\n0.228677 0.119931 0.238379 Sr\n0.995360 0.108129 0.004043 Ca\n0.008927 0.624367 0.509488 Ca\n0.014145 0.622398 0.991874 Ca\n0.545287 0.126198 0.479110 Ca\n0.546382 0.128934 0.986806 Ca\n0.530321 0.630079 0.511118 Ca\n0.532893 0.621781 0.974240 Ca\n0.502161 0.380779 0.515551 Ca\n0.517682 0.859892 0.986296 Ca\n0.494298 0.866994 0.510269 Ca\n0.963692 0.388221 0.006335 Ca\n0.957711 0.387989 0.500225 Ca\n0.956150 0.879762 0.999143 Ca\n0.968794 0.871622 0.508942 Ca\n0.232959 0.405351 0.760143 Ca\n0.226889 0.887789 0.271525 Ca\n0.218869 0.871663 0.737490 Ca\n0.752852 0.383080 0.250693 Ca\n0.734191 0.385368 0.749137 Ca\n0.763484 0.869433 0.256665 Ca\n0.739666 0.865622 0.750154 Ca\n0.222704 0.109704 0.741035 Ca\n0.236942 0.625918 0.260654 Ca\n0.267596 0.630349 0.737973 Ca\n0.776812 0.118011 0.251678 Ca\n0.781822 0.118014 0.753027 Ca\n0.781696 0.621470 0.252596 Ca\n0.772248 0.623286 0.756807 Ca\n0.001737 0.502230 0.251225 Mn\n0.995484 0.500467 0.754063 Mn\n0.507132 0.982541 0.233418 Mn\n0.507870 0.990574 0.736953 Mn\n0.507540 0.496456 0.245273 Mn\n0.496044 0.503131 0.746259 Mn\n0.251432 0.520755 0.007778 Mn\n0.236374 0.497952 0.510071 Mn\n0.742974 0.999602 0.996871 Mn\n0.744831 0.997407 0.497200 Mn\n0.752177 0.504122 0.999746 Mn\n0.744641 0.504789 0.501184 Mn\n0.258893 0.755721 0.974122 Mn\n0.249558 0.751816 0.498126 Mn\n0.756197 0.249568 0.003205 Mn\n0.750716 0.249954 0.502358 Mn\n0.753828 0.745979 0.000045 Mn\n0.753550 0.746267 0.505232 Mn\n0.997674 0.750558 0.261390 Mn\n0.997083 0.750026 0.748981 Mn\n0.515398 0.258010 0.257271 Mn\n0.516233 0.248220 0.748860 Mn\n0.520836 0.748619 0.263284 Mn\n0.503315 0.747483 0.748195 Mn\n0.994049 0.996449 0.252115 Cr\n0.994981 0.993564 0.754275 Cr\n0.238666 0.992149 0.012034 Cr\n0.239384 0.998227 0.516979 Cr\n0.266779 0.233326 0.940513 Cr\n0.269481 0.241256 0.459157 Cr\n0.982961 0.253720 0.265537 Cr\n0.988277 0.256681 0.768370 Cr\n0.099402 0.770265 0.607418 O\n0.590068 0.254927 0.095302 O\n0.587587 0.252790 0.587317 O\n0.596181 0.754071 0.108689 O\n0.603879 0.763049 0.604447 O\n0.395476 0.192841 0.359375 O\n0.394670 0.185145 0.854198 O\n0.406402 0.696228 0.359775 O\n0.409591 0.730226 0.897359 O\n0.905087 0.243023 0.416038 O\n0.920302 0.237008 0.923507 O\n0.893502 0.730523 0.406599 O\n0.897480 0.732872 0.900655 O\n0.152204 0.248559 0.332158 O\n0.172402 0.252707 0.806689 O\n0.158993 0.749563 0.335985 O\n0.144948 0.735269 0.847104 O\n0.660557 0.223751 0.353679 O\n0.661890 0.226241 0.855045 O\n0.658000 0.720991 0.355572 O\n0.649480 0.727552 0.855286 O\n0.357061 0.766743 0.643544 O\n0.853710 0.278002 0.148654 O\n0.858432 0.279145 0.650882 O\n0.865856 0.770097 0.140780 O\n0.853473 0.770634 0.646950 O\n0.359879 0.517533 0.158609 O\n0.353238 0.494438 0.639129 O\n0.352151 0.002535 0.161619 O\n0.349484 0.996415 0.669274 O\n0.859627 0.485606 0.144059 O\n0.855008 0.480203 0.645917 O\n0.845876 0.978170 0.139968 O\n0.845133 0.977342 0.643475 O\n0.144874 0.009898 0.364215 O\n0.149337 0.003098 0.860699 O\n0.149174 0.510525 0.357152 O\n0.147529 0.527308 0.859313 O\n0.629991 0.024019 0.344913 O\n0.630799 0.030691 0.847199 O\n0.624808 0.530852 0.362555 O\n0.640916 0.516204 0.857802 O\n0.387395 0.512884 0.898150 O\n0.879216 0.012842 0.388100 O\n0.884025 0.011647 0.894790 O\n0.891373 0.519729 0.388929 O\n0.892660 0.518466 0.896050 O\n0.110825 0.482712 0.103897 O\n0.096564 0.475090 0.616657 O\n0.099568 0.974241 0.108443 O\n0.101196 0.975211 0.612209 O\n0.614551 0.493807 0.109252 O\n0.602542 0.490064 0.609575 O\n0.589718 0.992177 0.081041 O\n0.589394 0.994452 0.582298 O\n0.002289 0.380679 0.285446 O\n0.015635 0.380815 0.801410 O\n0.998884 0.872084 0.290915 O\n0.003160 0.870096 0.793474 O\n0.472191 0.381519 0.297763 O\n0.489553 0.375060 0.759843 O\n0.477425 0.869537 0.293076 O\n0.518730 0.871969 0.780261 O\n0.487458 0.626404 0.719400 O\n0.993850 0.128512 0.217232 O\n0.000891 0.127773 0.730273 O\n0.005896 0.628401 0.215299 O\n0.985659 0.624888 0.715758 O\n0.218397 0.134829 0.016437 O\n0.238378 0.131414 0.537148 O\n0.225927 0.654606 0.054747 O\n0.229856 0.626232 0.523692 O\n0.753598 0.124116 0.038439 O\n0.754103 0.123878 0.539018 O\n0.748250 0.625510 0.037306 O\n0.746380 0.625621 0.545394 O\n0.280950 0.359562 0.499190 O\n0.290889 0.327526 0.024566 O\n0.283489 0.880722 0.473258 O\n0.295214 0.875887 0.988999 O\n0.738198 0.379370 0.464470 O\n0.748675 0.377309 0.966056 O\n0.743886 0.871566 0.464786 O\n0.739328 0.872403 0.965955 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.031044309934764,
"density_atomic": 0.07894311207434326,
"volume": 1874.7677423791406,
"volume_molar": 7.628456241158514,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O84",
"formula_reduced": "SrCa7Mn6Cr2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1151.13187198,
"energy_per_atom": -7.777918053918919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1037.39987198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.329000Z",
"spacegroup": 1
},
{
"id": "mp-1030534",
"created_at": "2022-09-04T14:43:05.764159Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.699016 -2.942782 0.000000\n1.699016 2.942782 0.000000\n0.000000 0.000000 40.802679\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333333 0.666667 0.705663 Te\n0.666667 0.333333 0.421897 Te\n0.666667 0.333333 0.513714 Te\n0.333333 0.666667 0.613324 Te\n0.333333 0.666667 0.093829 Mo\n0.333333 0.666667 0.467805 Mo\n0.666667 0.333333 0.281776 W\n0.666667 0.333333 0.659498 W\n0.666667 0.333333 0.053415 Se\n0.666667 0.333333 0.134226 Se\n0.333333 0.666667 0.318724 S\n0.333333 0.666667 0.244877 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.2582440428423025,
"density_atomic": 0.029410811793132433,
"volume": 408.0132192339573,
"volume_molar": 20.475941984730248,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy": -83.91665797,
"energy_per_atom": -6.993054830833334,
"energy_above_hull": null,
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"band_gap": 0.7616,
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"total_magnetization": 0.0001053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.359000Z",
"spacegroup": 156
},
{
"id": "mp-776019",
"created_at": "2022-09-04T14:43:06.101056Z",
"structure_string": "Ti1 Mn3 Ni2 P6 O24\n1.0\n8.408322 -0.110247 -0.077816\n4.139254 7.319741 -0.077817\n4.139254 2.378302 6.923031\nTi Mn Ni P O\n1 3 2 6 24\ndirect\n0.856767 0.856767 0.856767 Ti\n0.143226 0.143226 0.143226 Mn\n0.358434 0.358434 0.358434 Mn\n0.642479 0.642479 0.642479 Mn\n0.000519 0.000519 0.000519 Ni\n0.501300 0.501300 0.501300 Ni\n0.749578 0.452589 0.044378 P\n0.044378 0.749578 0.452589 P\n0.452589 0.044378 0.749578 P\n0.251681 0.543754 0.956639 P\n0.543754 0.956639 0.251681 P\n0.956639 0.251681 0.543754 P\n0.115572 0.316072 0.508737 O\n0.316072 0.508737 0.115572 O\n0.061557 0.911331 0.253562 O\n0.508737 0.115572 0.316072 O\n0.993632 0.820896 0.614587 O\n0.244399 0.589689 0.446403 O\n0.253562 0.061557 0.911331 O\n0.446403 0.244399 0.589689 O\n0.185350 0.385660 0.992512 O\n0.589689 0.446403 0.244399 O\n0.089901 0.744757 0.938142 O\n0.385660 0.992512 0.185350 O\n0.614587 0.993632 0.820896 O\n0.911331 0.253562 0.061557 O\n0.411305 0.560565 0.754923 O\n0.820896 0.614587 0.993632 O\n0.560565 0.754923 0.411305 O\n0.744757 0.938142 0.089901 O\n0.754923 0.411305 0.560565 O\n0.992512 0.185350 0.385660 O\n0.488841 0.886948 0.683311 O\n0.938142 0.089901 0.744757 O\n0.683311 0.488841 0.886948 O\n0.886948 0.683311 0.488841 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Mn-Ni-O-P-Ti",
"density": 3.4555971280383395,
"density_atomic": 0.08324997938848125,
"volume": 432.43253949659334,
"volume_molar": 7.233804505702069,
"formula_full": "Ti1 Mn3 Ni2 P6 O24",
"formula_reduced": "TiMn3Ni2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -285.38789449,
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"total_magnetization": 15.0008254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.046000Z",
"spacegroup": 146
},
{
"id": "mp-540830",
"created_at": "2022-09-04T14:43:05.700197Z",
"structure_string": "Os8 F40\n1.0\n10.302451 0.000000 0.000000\n0.000000 5.697575 0.000000\n0.000000 2.283957 12.674594\nOs F\n8 40\ndirect\n0.747813 0.008506 0.999245 Os\n0.247813 0.991494 0.500755 Os\n0.252187 0.991494 0.000755 Os\n0.752187 0.008506 0.499245 Os\n0.994679 0.701811 0.199299 Os\n0.494679 0.298189 0.300701 Os\n0.005321 0.298189 0.800701 Os\n0.505321 0.701811 0.699299 Os\n0.909968 0.814847 0.054566 F\n0.409968 0.185153 0.445434 F\n0.090032 0.185153 0.945434 F\n0.590032 0.814847 0.554566 F\n0.669129 0.911806 0.129666 F\n0.169129 0.088194 0.370334 F\n0.330871 0.088194 0.870334 F\n0.830871 0.911806 0.629666 F\n0.080733 0.610897 0.326722 F\n0.580733 0.389103 0.173278 F\n0.919267 0.389103 0.673278 F\n0.419267 0.610897 0.826722 F\n0.844914 0.532702 0.244121 F\n0.344914 0.467298 0.255879 F\n0.155086 0.467298 0.755879 F\n0.655086 0.532702 0.744121 F\n0.606301 0.187157 0.941755 F\n0.106301 0.812843 0.558245 F\n0.393699 0.812843 0.058245 F\n0.893699 0.187157 0.441755 F\n0.845300 0.099490 0.858493 F\n0.345300 0.900510 0.641507 F\n0.154700 0.900510 0.141507 F\n0.654700 0.099490 0.358493 F\n0.825678 0.274867 0.043033 F\n0.325678 0.725133 0.456967 F\n0.174322 0.725133 0.956967 F\n0.674322 0.274867 0.543033 F\n0.065441 0.443085 0.145101 F\n0.565441 0.556915 0.354899 F\n0.934559 0.556915 0.854899 F\n0.434559 0.443085 0.645101 F\n0.928608 0.980841 0.240400 F\n0.428608 0.019159 0.259600 F\n0.071392 0.019159 0.759600 F\n0.571392 0.980841 0.740400 F\n0.687654 0.735230 0.950304 F\n0.187654 0.264770 0.549696 F\n0.312346 0.264770 0.049696 F\n0.812346 0.735230 0.450304 F\n",
"nsites": 48,
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"elements": [
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"F"
],
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"density": 5.092809890206406,
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"volume": 743.9858316850932,
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"formula_full": "Os8 F40",
"formula_reduced": "OsF5",
"formula_anonymous": "AB5",
"energy": -264.42945581,
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"updated_at": "2021-11-28T01:36:00.535000Z",
"spacegroup": 14
},
{
"id": "mp-20926",
"created_at": "2022-09-04T14:43:05.702195Z",
"structure_string": "Ba1 Nd1 Co2 O5\n1.0\n3.958290 0.000000 0.000000\n0.000000 3.958290 0.000000\n0.000000 0.000000 7.782868\nBa Nd Co O\n1 1 2 5\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.245211 Co\n0.000000 0.000000 0.754789 Co\n0.000000 0.500000 0.192165 O\n0.000000 0.500000 0.807835 O\n0.500000 0.000000 0.192165 O\n0.500000 0.000000 0.807835 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nd-O",
"density": 6.528622923673853,
"density_atomic": 0.07380531299944543,
"volume": 121.9424406487867,
"volume_molar": 8.159494913388212,
"formula_full": "Ba1 Nd1 Co2 O5",
"formula_reduced": "BaNdCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -66.61738566,
"energy_per_atom": -7.401931739999999,
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"updated_at": "2021-11-28T01:35:54.916000Z",
"spacegroup": 123
},
{
"id": "mp-1047895",
"created_at": "2022-09-04T14:43:05.702965Z",
"structure_string": "Mo4 O9\n1.0\n6.803744 0.000000 0.000000\n0.000000 6.803744 0.000000\n0.000000 0.000000 3.851875\nMo O\n4 9\ndirect\n0.626592 0.803577 0.500000 Mo\n0.196423 0.626592 0.500000 Mo\n0.373408 0.196423 0.500000 Mo\n0.803577 0.373408 0.500000 Mo\n0.500000 0.500000 0.500000 O\n0.799802 0.369778 0.000000 O\n0.369778 0.200198 0.000000 O\n0.630222 0.799802 0.000000 O\n0.200198 0.630222 0.000000 O\n0.105684 0.338207 0.500000 O\n0.338207 0.894316 0.500000 O\n0.661793 0.105684 0.500000 O\n0.894316 0.661793 0.500000 O\n",
"nsites": 13,
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"elements": [
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"O"
],
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"density": 4.914881045535079,
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"volume": 178.30688530579647,
"volume_molar": 8.259916629143707,
"formula_full": "Mo4 O9",
"formula_reduced": "Mo4O9",
"formula_anonymous": "A4B9",
"energy": -112.14373971,
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{
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