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{
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"results": [
{
"id": "mp-1200047",
"created_at": "2022-09-04T14:48:17.014347Z",
"structure_string": "K8 Mo4 O16 F16\n1.0\n6.415190 0.000000 0.000000\n0.000000 6.360162 0.000000\n0.000000 1.761534 18.484207\nK Mo O F\n8 4 16 16\ndirect\n0.648528 0.689510 0.899655 K\n0.148528 0.310490 0.600345 K\n0.351472 0.310490 0.100345 K\n0.851472 0.689510 0.399655 K\n0.650977 0.251942 0.753607 K\n0.150977 0.748058 0.746393 K\n0.349023 0.748058 0.246393 K\n0.849023 0.251942 0.253607 K\n0.667167 0.783779 0.630364 Mo\n0.167167 0.216221 0.869636 Mo\n0.332833 0.216221 0.369636 Mo\n0.832833 0.783779 0.130364 Mo\n0.401110 0.951798 0.625990 O\n0.901110 0.048202 0.874010 O\n0.598890 0.048202 0.374010 O\n0.098890 0.951798 0.125990 O\n0.574776 0.086835 0.617809 O\n0.074776 0.913165 0.882191 O\n0.425224 0.913165 0.382191 O\n0.925224 0.086835 0.117809 O\n0.680949 0.739283 0.541156 O\n0.180949 0.260717 0.958844 O\n0.319051 0.260717 0.458844 O\n0.819051 0.739283 0.041156 O\n0.659547 0.305190 0.988206 O\n0.159547 0.694810 0.511794 O\n0.340453 0.694810 0.011794 O\n0.840453 0.305190 0.488206 O\n0.667539 0.816179 0.741319 F\n0.167539 0.183821 0.758681 F\n0.332461 0.183821 0.258681 F\n0.832461 0.816179 0.241319 F\n0.857176 0.542968 0.662700 F\n0.357176 0.457032 0.837300 F\n0.142824 0.457032 0.337300 F\n0.642824 0.542968 0.162700 F\n0.456435 0.558366 0.660096 F\n0.956435 0.441634 0.839904 F\n0.543565 0.441634 0.339904 F\n0.043565 0.558366 0.160096 F\n0.937822 0.933832 0.634008 F\n0.437822 0.066168 0.865992 F\n0.062178 0.066168 0.365992 F\n0.562178 0.933832 0.134008 F\n",
"nsites": 44,
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"elements": [
"K",
"Mo",
"O",
"F"
],
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"density": 2.7665400046957327,
"density_atomic": 0.05834103800638343,
"volume": 754.1861013029234,
"volume_molar": 10.322306502913237,
"formula_full": "K8 Mo4 O16 F16",
"formula_reduced": "K2Mo(OF)4",
"formula_anonymous": "AB2C4D4",
"energy": -243.71607416,
"energy_per_atom": -5.539001685454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -220.94007416,
"band_gap": 0.0181,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.793000Z",
"spacegroup": 14
},
{
"id": "mp-1054584",
"created_at": "2022-09-04T14:48:17.017229Z",
"structure_string": "La6 Mn2 W2 S6 O12\n1.0\n9.546828 -0.002118 0.065920\n-4.775235 8.265088 -0.042198\n0.038826 -0.006291 5.635521\nLa Mn W S O\n6 2 2 6 12\ndirect\n0.679166 0.592055 0.250128 La\n0.320832 0.407942 0.749862 La\n0.592140 0.912945 0.749608 La\n0.087136 0.679215 0.750457 La\n0.912864 0.320782 0.249547 La\n0.407859 0.087058 0.250385 La\n0.999998 0.000005 0.000000 Mn\n0.000002 0.000001 0.500002 Mn\n0.333135 0.666624 0.250099 W\n0.666861 0.333373 0.749911 W\n0.769030 0.954984 0.237310 S\n0.230969 0.045013 0.762692 S\n0.045015 0.814381 0.259585 S\n0.185340 0.230241 0.252954 S\n0.814664 0.769762 0.747047 S\n0.954984 0.185614 0.740417 S\n0.471941 0.631730 0.024716 O\n0.528670 0.366903 0.525904 O\n0.367149 0.838500 0.025897 O\n0.161106 0.528214 0.025467 O\n0.839584 0.471730 0.525218 O\n0.632259 0.160202 0.524746 O\n0.528060 0.368272 0.975284 O\n0.471336 0.633099 0.474098 O\n0.632846 0.161499 0.974103 O\n0.838897 0.471788 0.974535 O\n0.160417 0.528272 0.474785 O\n0.367741 0.839796 0.475254 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"La",
"Mn",
"W",
"S",
"O"
],
"chemical_system": "La-Mn-O-S-W",
"density": 6.332136212199688,
"density_atomic": 0.06297878101593755,
"volume": 444.5941878886836,
"volume_molar": 9.562174216226929,
"formula_full": "La6 Mn2 W2 S6 O12",
"formula_reduced": "La3MnW(SO2)3",
"formula_anonymous": "ABC3D3E6",
"energy": -234.05961402000003,
"energy_per_atom": -8.359271929285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.58561402,
"band_gap": 0.3421000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0102529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.577000Z",
"spacegroup": 2
},
{
"id": "mp-1028108",
"created_at": "2022-09-04T14:48:17.023904Z",
"structure_string": "Ba1 Ca1 Mg14\n1.0\n6.823586 0.000000 -0.000000\n-3.411793 5.909398 0.000000\n-0.000000 0.000000 10.487233\nBa Ca Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Ba\n0.166667 0.333333 0.125000 Ca\n0.172247 0.836123 0.125000 Mg\n0.179941 0.839970 0.625000 Mg\n0.663877 0.327753 0.125000 Mg\n0.660030 0.320059 0.625000 Mg\n0.663877 0.836123 0.125000 Mg\n0.660030 0.839970 0.625000 Mg\n0.343630 0.156370 0.368808 Mg\n0.343630 0.156370 0.881192 Mg\n0.343630 0.687261 0.368808 Mg\n0.343630 0.687261 0.881192 Mg\n0.812739 0.156370 0.368808 Mg\n0.812739 0.156370 0.881192 Mg\n0.833333 0.666667 0.377324 Mg\n0.833333 0.666667 0.872676 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"Mg"
],
"chemical_system": "Ba-Ca-Mg",
"density": 2.0327757083550875,
"density_atomic": 0.03783582039991424,
"volume": 422.8796899574105,
"volume_molar": 15.91650635917928,
"formula_full": "Ba1 Ca1 Mg14",
"formula_reduced": "BaCaMg14",
"formula_anonymous": "ABC14",
"energy": -25.42005301,
"energy_per_atom": -1.588753313125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -25.42005301,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.927000Z",
"spacegroup": 187
},
{
"id": "mp-769505",
"created_at": "2022-09-04T14:48:17.010709Z",
"structure_string": "Li7 Mn10 Cr6 O32\n1.0\n5.877351 0.000000 0.000000\n2.924037 5.132880 0.000000\n2.904971 1.571369 19.234969\nLi Mn Cr O\n7 10 6 32\ndirect\n0.903355 0.413238 0.781207 Li\n0.589808 0.089553 0.719697 Li\n0.347007 0.836170 0.470350 Li\n0.659905 0.160173 0.530806 Li\n0.400164 0.914218 0.281505 Li\n0.098796 0.585502 0.217418 Li\n0.152311 0.665303 0.029749 Li\n0.124729 0.624912 0.625321 Mn\n0.375199 0.876828 0.875548 Mn\n0.500794 0.000452 0.998615 Mn\n0.247463 0.751875 0.750018 Mn\n0.872418 0.876747 0.875798 Mn\n0.003082 0.497520 0.500736 Mn\n0.376892 0.373357 0.375250 Mn\n0.123008 0.126583 0.123957 Mn\n0.874882 0.372951 0.375447 Mn\n0.626636 0.126498 0.123892 Mn\n0.374917 0.374439 0.875530 Cr\n0.624926 0.624849 0.625316 Cr\n0.124839 0.124916 0.625376 Cr\n0.874995 0.874155 0.375823 Cr\n0.749400 0.250173 0.249875 Cr\n0.626524 0.623563 0.123488 Cr\n0.232149 0.159099 0.934458 O\n0.674489 0.159899 0.934517 O\n0.187457 0.699747 0.927073 O\n0.072769 0.588156 0.815533 O\n0.521949 0.587920 0.814775 O\n0.077408 0.027770 0.816470 O\n0.668058 0.728888 0.933511 O\n0.412912 0.473699 0.685558 O\n0.177744 0.661311 0.435407 O\n0.416875 0.918404 0.687562 O\n0.562600 0.051619 0.822496 O\n0.304128 0.803703 0.572717 O\n0.945417 0.446213 0.678078 O\n0.836680 0.776228 0.565016 O\n0.026492 0.084787 0.317601 O\n0.278250 0.335075 0.565478 O\n0.971509 0.914859 0.685231 O\n0.728442 0.660807 0.436371 O\n0.173307 0.222252 0.435076 O\n0.062906 0.550882 0.322900 O\n0.569713 0.084330 0.317742 O\n0.686930 0.197410 0.428383 O\n0.437391 0.948892 0.176375 O\n0.833189 0.331388 0.563098 O\n0.330212 0.275825 0.064692 O\n0.575254 0.530707 0.317604 O\n0.472784 0.414372 0.182072 O\n0.923750 0.970092 0.181579 O\n0.814619 0.297773 0.073205 O\n0.930063 0.414487 0.182303 O\n0.325178 0.837813 0.063797 O\n0.773577 0.837870 0.063852 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.069035809377755,
"density_atomic": 0.09478256551681931,
"volume": 580.2754937060673,
"volume_molar": 6.353637641229876,
"formula_full": "Li7 Mn10 Cr6 O32",
"formula_reduced": "Li7Mn10Cr6O32",
"formula_anonymous": "A6B7C10D32",
"energy": -439.91137278,
"energy_per_atom": -7.998388596000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -389.25337278,
"band_gap": 0.0,
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"total_magnetization": 49.0557901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.778000Z",
"spacegroup": 1
},
{
"id": "mp-754773",
"created_at": "2022-09-04T14:48:17.012996Z",
"structure_string": "Li3 Cr1 Fe3 O8\n1.0\n5.219155 -2.978516 0.000000\n5.219155 2.978516 0.000000\n3.519349 0.000000 4.870865\nLi Cr Fe O\n3 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.258853 0.258853 0.258853 O\n0.769054 0.244564 0.769054 O\n0.769054 0.769054 0.244564 O\n0.741147 0.741147 0.741147 O\n0.244564 0.769054 0.769054 O\n0.230946 0.755436 0.230946 O\n0.230946 0.230946 0.755436 O\n0.755436 0.230946 0.230946 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.038989512730172,
"density_atomic": 0.09905012734745475,
"volume": 151.4384726370112,
"volume_molar": 6.079891991329933,
"formula_full": "Li3 Cr1 Fe3 O8",
"formula_reduced": "Li3CrFe3O8",
"formula_anonymous": "AB3C3D8",
"energy": -109.19373689,
"energy_per_atom": -7.279582459333333,
"energy_above_hull": null,
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"energy_uncorrected": -94.93073689,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:40:08.839000Z",
"spacegroup": 166
},
{
"id": "mp-1220184",
"created_at": "2022-09-04T14:48:17.014872Z",
"structure_string": "Ni5 O11\n1.0\n4.256358 2.446172 0.010238\n-5.693535 4.924312 -0.043386\n2.871775 -1.664895 5.397792\nNi O\n5 11\ndirect\n0.804171 0.602380 0.007321 Ni\n0.602236 0.201652 0.995660 Ni\n0.400000 0.800000 0.000000 Ni\n0.197764 0.398348 0.004340 Ni\n0.995829 0.997619 0.992679 Ni\n0.155621 0.526807 0.831707 O\n0.956359 0.129765 0.819384 O\n0.756450 0.723394 0.827155 O\n0.558155 0.334031 0.828673 O\n0.355423 0.937467 0.808282 O\n0.241845 0.265969 0.171327 O\n0.043550 0.876606 0.172845 O\n0.843641 0.470235 0.180616 O\n0.644379 0.073193 0.168293 O\n0.444577 0.662533 0.191718 O\n0.400000 0.800000 0.500000 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.154253472374567,
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"volume": 187.6528092485576,
"volume_molar": 7.0629476956515225,
"formula_full": "Ni5 O11",
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"energy": -92.24460928,
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"updated_at": "2021-11-28T01:39:00.600000Z",
"spacegroup": 2
},
{
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{
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{
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}