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{
"count": 146323,
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"results": [
{
"id": "mp-1213931",
"created_at": "2022-09-04T14:45:03.220247Z",
"structure_string": "Ce4 Mg4 B20 O40\n1.0\n7.678284 0.000000 0.000000\n0.000000 8.824406 0.000000\n0.000000 8.402509 9.553686\nCe Mg B O\n4 4 20 40\ndirect\n0.181584 0.948062 0.236861 Ce\n0.818416 0.051938 0.763139 Ce\n0.681584 0.051938 0.263139 Ce\n0.318416 0.948062 0.736861 Ce\n0.910144 0.517920 0.375638 Mg\n0.089856 0.482080 0.624362 Mg\n0.410144 0.482080 0.124362 Mg\n0.589856 0.517920 0.875638 Mg\n0.826739 0.907467 0.106720 B\n0.173261 0.092533 0.893280 B\n0.326739 0.092533 0.393280 B\n0.673261 0.907467 0.606720 B\n0.579780 0.650732 0.261465 B\n0.420220 0.349268 0.738535 B\n0.079780 0.349268 0.238535 B\n0.920220 0.650732 0.761465 B\n0.815090 0.483348 0.086798 B\n0.184910 0.516652 0.913202 B\n0.315090 0.516652 0.413202 B\n0.684910 0.483348 0.586798 B\n0.466241 0.725769 0.555661 B\n0.533759 0.274231 0.444339 B\n0.966241 0.274231 0.944339 B\n0.033759 0.725769 0.055661 B\n0.598793 0.842888 0.002290 B\n0.401207 0.157112 0.997710 B\n0.098793 0.157112 0.497710 B\n0.901207 0.842888 0.502290 B\n0.916280 0.320988 0.192285 O\n0.083720 0.679012 0.807715 O\n0.416280 0.679012 0.307715 O\n0.583720 0.320988 0.692285 O\n0.876907 0.676991 0.010160 O\n0.123093 0.323009 0.989840 O\n0.376907 0.323009 0.489840 O\n0.623093 0.676991 0.510160 O\n0.392489 0.911746 0.419145 O\n0.607511 0.088254 0.580855 O\n0.892489 0.088254 0.080855 O\n0.107511 0.911746 0.919145 O\n0.714626 0.793987 0.234032 O\n0.285374 0.206013 0.765968 O\n0.214626 0.206013 0.265968 O\n0.785374 0.793987 0.734032 O\n0.653880 0.434467 0.068452 O\n0.346120 0.565533 0.931548 O\n0.153880 0.565533 0.431548 O\n0.846120 0.434467 0.568452 O\n0.775031 0.970399 0.485976 O\n0.224969 0.029601 0.514024 O\n0.275031 0.029601 0.014024 O\n0.724969 0.970399 0.985976 O\n0.653388 0.446323 0.367033 O\n0.346612 0.553677 0.632967 O\n0.153388 0.553677 0.132967 O\n0.846612 0.446323 0.867033 O\n0.534709 0.683270 0.132875 O\n0.465291 0.316730 0.867125 O\n0.034709 0.316730 0.367125 O\n0.965291 0.683270 0.632875 O\n0.954217 0.877559 0.386397 O\n0.045783 0.122441 0.613603 O\n0.454217 0.122441 0.113603 O\n0.545783 0.877559 0.886397 O\n0.973017 0.765380 0.147547 O\n0.026983 0.234620 0.852453 O\n0.473017 0.234620 0.352453 O\n0.526983 0.765380 0.647547 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ce",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ce-Mg-O",
"density": 3.883469806799888,
"density_atomic": 0.10504812296121105,
"volume": 647.322370768195,
"volume_molar": 5.732744755680852,
"formula_full": "Ce4 Mg4 B20 O40",
"formula_reduced": "CeMg(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -572.12845774,
"energy_per_atom": -8.413653790294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.64845774,
"band_gap": 0.2899999999999991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0297707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.900000Z",
"spacegroup": 14
},
{
"id": "mp-1244975",
"created_at": "2022-09-04T14:39:18.108010Z",
"structure_string": "Ga50 N50\n1.0\n12.147539 -0.454414 -0.328545\n-0.424211 10.715000 0.181409\n-0.317145 0.184580 11.582167\nGa N\n50 50\ndirect\n0.766583 0.941144 0.433445 Ga\n0.497276 0.231554 0.398691 Ga\n0.994998 0.101278 0.707324 Ga\n0.510693 0.644403 0.374764 Ga\n0.494808 0.412741 0.250101 Ga\n0.810967 0.748858 0.699841 Ga\n0.711254 0.664263 0.934185 Ga\n0.884295 0.604792 0.310881 Ga\n0.748459 0.263982 0.345300 Ga\n0.132300 0.530018 0.923006 Ga\n0.828294 0.937528 0.893977 Ga\n0.239984 0.948768 0.116734 Ga\n0.681012 0.504192 0.438219 Ga\n0.736683 0.379390 0.159598 Ga\n0.137592 0.354146 0.490621 Ga\n0.238041 0.640187 0.705049 Ga\n0.905145 0.085459 0.215240 Ga\n0.691416 0.642209 0.214429 Ga\n0.908175 0.587536 0.049241 Ga\n0.971068 0.004112 0.035745 Ga\n0.027190 0.875664 0.379652 Ga\n0.295091 0.479213 0.063839 Ga\n0.981207 0.380424 0.289908 Ga\n0.421152 0.766384 0.136966 Ga\n0.003959 0.526721 0.731626 Ga\n0.372750 0.047867 0.357752 Ga\n0.367971 0.181619 0.107630 Ga\n0.074673 0.615342 0.514348 Ga\n0.085219 0.823121 0.651299 Ga\n0.814161 0.177269 0.769505 Ga\n0.213779 0.493892 0.261352 Ga\n0.646736 0.747159 0.547677 Ga\n0.335995 0.724018 0.902862 Ga\n0.055615 0.798972 0.902705 Ga\n0.542672 0.944608 0.504016 Ga\n0.192370 0.049954 0.882025 Ga\n0.598306 0.907746 0.807909 Ga\n0.546524 0.562869 0.016451 Ga\n0.378298 0.824182 0.628923 Ga\n0.875431 0.835443 0.154599 Ga\n0.680379 0.147062 0.987790 Ga\n0.633858 0.919235 0.221601 Ga\n0.157775 0.166810 0.277072 Ga\n0.817559 0.370115 0.883787 Ga\n0.451656 0.937771 0.968794 Ga\n0.117188 0.694067 0.177429 Ga\n0.971429 0.129205 0.444564 Ga\n0.266357 0.770544 0.387032 Ga\n0.916685 0.398375 0.557821 Ga\n0.717235 0.211277 0.588101 Ga\n0.213759 0.525691 0.507970 N\n0.890727 0.621936 0.792921 N\n0.710818 0.112742 0.438241 N\n0.020854 0.246324 0.564952 N\n0.129537 0.790813 0.480627 N\n0.058552 0.655281 0.018802 N\n0.139107 0.334266 0.319762 N\n0.762579 0.365543 0.500079 N\n0.462580 0.168636 0.691032 N\n0.642298 0.439979 0.723403 N\n0.973861 0.502202 0.421885 N\n0.568081 0.750902 0.231058 N\n0.479228 0.371512 0.908817 N\n0.787540 0.696528 0.085566 N\n0.403263 0.620952 0.031545 N\n0.515114 0.279792 0.898339 N\n0.506878 0.025092 0.255763 N\n0.926704 0.950941 0.499336 N\n0.387160 0.353595 0.126436 N\n0.890182 0.476223 0.182535 N\n0.228362 0.306999 0.815301 N\n0.260403 0.341574 0.730510 N\n0.423654 0.478020 0.573059 N\n0.985814 0.751086 0.259664 N\n0.220265 0.065618 0.593064 N\n0.262973 0.792583 0.209883 N\n0.728899 0.805133 0.829043 N\n0.380572 0.894419 0.457641 N\n0.240924 0.150319 0.534854 N\n0.073103 0.243825 0.051001 N\n0.955245 0.926924 0.620345 N\n0.113986 0.945715 0.004725 N\n0.418831 0.083812 0.730985 N\n0.897561 0.223940 0.320288 N\n0.275253 0.088281 0.223025 N\n0.045722 0.047982 0.321096 N\n0.606413 0.532687 0.729917 N\n0.037014 0.332520 0.014496 N\n0.835474 0.557047 0.886485 N\n0.712039 0.056232 0.859027 N\n0.791010 0.942137 0.260797 N\n0.248968 0.579199 0.404763 N\n0.599454 0.120616 0.488636 N\n0.331110 0.052363 0.992469 N\n0.612693 0.488193 0.156208 N\n0.539539 0.858066 0.653373 N\n0.584228 0.047886 0.088701 N\n0.515456 0.094808 0.162500 N\n0.447852 0.385886 0.545111 N\n0.743299 0.304227 0.015063 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.622710585951313,
"density_atomic": 0.0664963898137968,
"volume": 1503.8410397920852,
"volume_molar": 9.0563424222927,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -572.13749691,
"energy_per_atom": -5.7213749691,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.08749691,
"band_gap": 0.1038999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.026000Z",
"spacegroup": 1
},
{
"id": "mp-1212027",
"created_at": "2022-09-04T14:48:19.432055Z",
"structure_string": "La8 Mg2 Si8 C8 O44\n1.0\n5.550576 0.000000 0.000000\n0.000000 11.919186 0.000000\n0.000000 6.158446 12.946823\nLa Mg Si C O\n8 2 8 8 44\ndirect\n0.034486 0.757947 0.549945 La\n0.965514 0.242053 0.450055 La\n0.534486 0.242053 0.950055 La\n0.465514 0.757947 0.049945 La\n0.008600 0.234833 0.737472 La\n0.991400 0.765167 0.262528 La\n0.508600 0.765167 0.762528 La\n0.491400 0.234833 0.237472 La\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.994419 0.947603 0.662595 Si\n0.005581 0.052397 0.337405 Si\n0.494419 0.052397 0.837405 Si\n0.505581 0.947603 0.162595 Si\n0.999131 0.761113 0.909780 Si\n0.000869 0.238887 0.090220 Si\n0.499131 0.238887 0.590220 Si\n0.500869 0.761113 0.409780 Si\n0.336940 0.461602 0.011474 C\n0.663060 0.538398 0.988526 C\n0.836940 0.538398 0.488526 C\n0.163060 0.461602 0.511474 C\n0.014675 0.408301 0.835753 C\n0.985325 0.591699 0.164247 C\n0.514675 0.591699 0.664247 C\n0.485325 0.408301 0.335753 C\n0.991320 0.832979 0.981651 O\n0.008680 0.167021 0.018349 O\n0.491320 0.167021 0.518349 O\n0.508680 0.832979 0.481651 O\n0.236175 0.339055 0.557207 O\n0.763825 0.660945 0.442793 O\n0.736175 0.660945 0.942793 O\n0.263825 0.339055 0.057207 O\n0.776764 0.913176 0.602258 O\n0.223236 0.086824 0.397742 O\n0.276764 0.086824 0.897742 O\n0.723236 0.913176 0.102258 O\n0.933039 0.844059 0.785770 O\n0.066961 0.155941 0.214230 O\n0.433039 0.155941 0.714230 O\n0.566961 0.844059 0.285770 O\n0.254487 0.697512 0.916245 O\n0.745513 0.302488 0.083755 O\n0.754487 0.302488 0.583755 O\n0.245513 0.697512 0.416245 O\n0.244275 0.899889 0.628188 O\n0.755725 0.100111 0.371812 O\n0.744275 0.100111 0.871812 O\n0.255725 0.899889 0.128188 O\n0.217795 0.357481 0.821203 O\n0.782205 0.642519 0.178797 O\n0.717795 0.642519 0.678797 O\n0.282205 0.357481 0.321203 O\n0.499790 0.909998 0.856167 O\n0.500210 0.090002 0.143833 O\n0.999790 0.090002 0.643833 O\n0.000210 0.909998 0.356167 O\n0.505478 0.511689 0.631773 O\n0.494522 0.488311 0.368227 O\n0.005478 0.488311 0.868227 O\n0.994522 0.511689 0.131773 O\n0.009633 0.504033 0.568591 O\n0.990367 0.495967 0.431409 O\n0.509633 0.495967 0.931409 O\n0.490367 0.504033 0.068591 O\n0.314627 0.639933 0.686762 O\n0.685373 0.360067 0.313238 O\n0.814627 0.360067 0.813238 O\n0.185373 0.639933 0.186762 O\n",
"nsites": 70,
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"elements": [
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"Mg",
"Si",
"C",
"O"
],
"chemical_system": "C-La-Mg-O-Si",
"density": 4.23518671077809,
"density_atomic": 0.08172410607126684,
"volume": 856.540418306406,
"volume_molar": 7.36886709381494,
"formula_full": "La8 Mg2 Si8 C8 O44",
"formula_reduced": "La4MgSi4(C2O11)2",
"formula_anonymous": "AB4C4D4E22",
"energy": -572.1747451599999,
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"updated_at": "2021-11-28T01:40:00.112000Z",
"spacegroup": 14
},
{
"id": "mp-772950",
"created_at": "2022-09-04T14:42:58.366011Z",
"structure_string": "Ti8 Cr12 O48\n1.0\n9.148173 0.000000 0.000000\n0.000000 9.178297 0.000000\n0.000000 0.000000 12.795637\nTi Cr O\n8 12 48\ndirect\n0.765336 0.471604 0.619155 Ti\n0.234664 0.971604 0.619155 Ti\n0.734664 0.971604 0.880845 Ti\n0.265336 0.471604 0.880845 Ti\n0.734664 0.528396 0.119155 Ti\n0.265336 0.028396 0.119155 Ti\n0.765336 0.028396 0.380845 Ti\n0.234664 0.528396 0.380845 Ti\n0.964793 0.750000 0.500000 Cr\n0.035207 0.250000 0.500000 Cr\n0.609307 0.103562 0.642525 Cr\n0.390693 0.603562 0.642525 Cr\n0.890693 0.603562 0.857475 Cr\n0.109307 0.103562 0.857475 Cr\n0.535207 0.250000 0.000000 Cr\n0.464793 0.750000 0.000000 Cr\n0.890693 0.896438 0.142525 Cr\n0.109307 0.396438 0.142525 Cr\n0.609307 0.396438 0.357475 Cr\n0.390693 0.896438 0.357475 Cr\n0.665356 0.055227 0.524101 O\n0.334644 0.555227 0.524101 O\n0.080339 0.857924 0.580680 O\n0.919661 0.357924 0.580680 O\n0.849468 0.642607 0.580515 O\n0.150532 0.142607 0.580515 O\n0.570007 0.582316 0.652804 O\n0.429993 0.082316 0.652804 O\n0.650865 0.276896 0.662590 O\n0.349135 0.776896 0.662590 O\n0.691046 0.994481 0.732069 O\n0.308954 0.494481 0.732069 O\n0.808954 0.494481 0.767931 O\n0.191046 0.994481 0.767931 O\n0.150865 0.276896 0.837410 O\n0.849135 0.776896 0.837410 O\n0.929993 0.082316 0.847196 O\n0.070007 0.582316 0.847196 O\n0.650532 0.142607 0.919485 O\n0.349468 0.642607 0.919485 O\n0.580339 0.857924 0.919320 O\n0.419661 0.357924 0.919320 O\n0.165356 0.055227 0.975899 O\n0.834644 0.555227 0.975899 O\n0.834644 0.944773 0.024101 O\n0.165356 0.444773 0.024101 O\n0.580339 0.642076 0.080680 O\n0.419661 0.142076 0.080680 O\n0.650532 0.357393 0.080515 O\n0.349468 0.857393 0.080515 O\n0.929993 0.417684 0.152804 O\n0.070007 0.917684 0.152804 O\n0.849135 0.723104 0.162590 O\n0.150865 0.223104 0.162590 O\n0.808954 0.005519 0.232069 O\n0.191046 0.505519 0.232069 O\n0.691046 0.505519 0.267931 O\n0.308954 0.005519 0.267931 O\n0.650865 0.223104 0.337410 O\n0.349135 0.723104 0.337410 O\n0.570007 0.917684 0.347196 O\n0.429993 0.417684 0.347196 O\n0.849468 0.857393 0.419485 O\n0.150532 0.357393 0.419485 O\n0.919661 0.142076 0.419320 O\n0.080339 0.642076 0.419320 O\n0.665356 0.444773 0.475899 O\n0.334644 0.944773 0.475899 O\n",
"nsites": 68,
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"elements": [
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ti",
"density": 2.7431838185315622,
"density_atomic": 0.06329224868723751,
"volume": 1074.3811668949563,
"volume_molar": 9.51481561313894,
"formula_full": "Ti8 Cr12 O48",
"formula_reduced": "Ti2Cr3O12",
"formula_anonymous": "A2B3C12",
"energy": -572.2925731800001,
"energy_per_atom": -8.41606725264706,
"energy_above_hull": null,
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"energy_uncorrected": -515.32857318,
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"updated_at": "2021-11-28T01:35:58.105000Z",
"spacegroup": 60
},
{
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