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"results": [
{
"id": "mp-1226628",
"created_at": "2022-09-04T14:42:47.326508Z",
"structure_string": "Ce2 Mn2 Al2\n1.0\n-3.885255 0.012167 -3.773787\n3.897422 -3.897422 0.000000\n-3.873088 -3.873088 0.000000\nCe Mn Al\n2 2 2\ndirect\n0.221798 0.110899 0.139101 Ce\n0.778202 0.889101 0.860899 Ce\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n",
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"density": 6.472312780964126,
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"volume": 113.93107015084902,
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"formula_full": "Ce2 Mn2 Al2",
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{
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"structure_string": "Fe10 O16 F4\n1.0\n4.661479 0.000000 0.000000\n0.134165 7.605888 0.000000\n0.253665 3.307415 9.205183\nFe O F\n10 16 4\ndirect\n0.513609 0.688000 0.898491 Fe\n0.475604 0.897693 0.295971 Fe\n0.521368 0.105522 0.693486 Fe\n0.474593 0.295381 0.095250 Fe\n0.487195 0.501456 0.492092 Fe\n0.012731 0.390592 0.805903 Fe\n0.030098 0.803751 0.612547 Fe\n0.026215 0.208442 0.408974 Fe\n0.000069 0.609057 0.194976 Fe\n0.970796 0.000340 0.003552 Fe\n0.181718 0.220730 0.982185 O\n0.208891 0.042467 0.580108 O\n0.188239 0.451891 0.368609 O\n0.199942 0.627408 0.783136 O\n0.174938 0.850279 0.169494 O\n0.315387 0.343831 0.673980 O\n0.304331 0.532405 0.077175 O\n0.305737 0.140385 0.280102 O\n0.308307 0.740793 0.477694 O\n0.700580 0.859368 0.723123 O\n0.705220 0.273539 0.516818 O\n0.683450 0.665738 0.320254 O\n0.675123 0.062595 0.128616 O\n0.695007 0.446697 0.926697 O\n0.809451 0.154597 0.824923 O\n0.803033 0.764779 0.019265 O\n0.304736 0.935019 0.877413 F\n0.810788 0.563046 0.621302 F\n0.812502 0.963502 0.425235 F\n0.800341 0.360695 0.222626 F\n",
"nsites": 30,
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"formula_full": "Fe10 O16 F4",
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"updated_at": "2021-11-28T01:35:44.919000Z",
"spacegroup": 1
},
{
"id": "mp-10154",
"created_at": "2022-09-04T14:42:05.560209Z",
"structure_string": "Mn1 Sb1 Ir1\n1.0\n0.000000 3.058001 3.058001\n3.058001 0.000000 3.058001\n3.058001 3.058001 0.000000\nMn Sb Ir\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 3,
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"elements": [
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"density": 10.711063632662805,
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"volume": 57.19299833220235,
"volume_molar": 11.480809548098925,
"formula_full": "Mn1 Sb1 Ir1",
"formula_reduced": "MnSbIr",
"formula_anonymous": "ABC",
"energy": -22.74189212,
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"updated_at": "2021-11-28T01:35:34.164000Z",
"spacegroup": 216
},
{
"id": "mp-1189188",
"created_at": "2022-09-04T14:42:05.526752Z",
"structure_string": "Ho12 Ni4\n1.0\n0.000000 0.000000 6.262922\n6.806703 0.000000 0.000000\n0.000000 9.534901 0.000000\nHo Ni\n12 4\ndirect\n0.321032 0.678361 0.066395 Ho\n0.178968 0.178361 0.433605 Ho\n0.678968 0.321639 0.566395 Ho\n0.821032 0.821639 0.933605 Ho\n0.678968 0.321639 0.933605 Ho\n0.821032 0.821639 0.566395 Ho\n0.321032 0.678361 0.433605 Ho\n0.178968 0.178361 0.066395 Ho\n0.859261 0.533723 0.250000 Ho\n0.640739 0.033723 0.250000 Ho\n0.140739 0.466277 0.750000 Ho\n0.359261 0.966277 0.750000 Ho\n0.054015 0.890589 0.250000 Ni\n0.445985 0.390589 0.250000 Ni\n0.945985 0.109411 0.750000 Ni\n0.554015 0.609411 0.750000 Ni\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ho-Ni",
"density": 9.044497641210329,
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"volume": 406.47139907224613,
"volume_molar": 15.298924875794997,
"formula_full": "Ho12 Ni4",
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"energy": -82.21210056,
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"spacegroup": 62
},
{
"id": "mp-776633",
"created_at": "2022-09-04T14:42:09.849777Z",
"structure_string": "Zn9 Fe21 O40\n1.0\n4.278587 -4.261031 -0.001432\n-4.284330 -0.007403 -4.284571\n12.890925 17.095120 -12.862096\nZn Fe O\n9 21 40\ndirect\n0.250228 0.875640 0.125251 Zn\n0.749955 0.875192 0.125126 Zn\n0.049772 0.274360 0.324749 Zn\n0.550045 0.274808 0.324874 Zn\n0.850301 0.675386 0.526306 Zn\n0.749986 0.876376 0.624833 Zn\n0.650000 0.075000 0.725000 Zn\n0.449699 0.474614 0.923694 Zn\n0.550014 0.273624 0.825167 Zn\n0.350674 0.675796 0.025687 Fe\n0.000299 0.005622 0.001419 Fe\n0.249548 0.374485 0.125350 Fe\n0.050452 0.775515 0.324650 Fe\n0.696540 0.342653 0.048915 Fe\n0.494393 0.740318 0.248283 Fe\n0.150000 0.075000 0.225000 Fe\n0.603460 0.807347 0.401085 Fe\n0.805607 0.409682 0.201717 Fe\n0.350438 0.676436 0.525930 Fe\n0.105597 0.546063 0.651465 Fe\n0.299701 0.144378 0.448581 Fe\n0.949326 0.474204 0.424313 Fe\n0.194403 0.603937 0.798535 Fe\n0.394833 0.204428 0.599504 Fe\n0.849339 0.175929 0.525706 Fe\n0.150000 0.075000 0.725000 Fe\n0.450661 0.974071 0.924294 Fe\n0.650000 0.575000 0.725000 Fe\n0.905167 0.945572 0.850496 Fe\n0.949562 0.473564 0.924070 Fe\n0.066337 0.525043 0.075433 O\n0.532550 0.524899 0.074633 O\n0.334249 0.926366 0.274565 O\n0.440699 0.710933 0.170699 O\n0.058046 0.038329 0.078535 O\n0.960231 0.745257 0.175828 O\n0.233663 0.624957 0.374567 O\n0.433731 0.224992 0.175158 O\n0.866269 0.925008 0.274842 O\n0.145572 0.802770 0.474901 O\n0.538564 0.005526 0.073953 O\n0.339769 0.404743 0.274172 O\n0.142218 0.336606 0.474961 O\n0.051663 0.519683 0.572183 O\n0.241954 0.111671 0.371465 O\n0.767450 0.625101 0.375367 O\n0.648382 0.831904 0.479140 O\n0.965751 0.223634 0.175435 O\n0.859301 0.439067 0.279301 O\n0.347953 0.939894 0.772761 O\n0.761436 0.144474 0.376047 O\n0.546483 0.537616 0.572395 O\n0.034458 0.025768 0.572164 O\n0.669940 0.329171 0.474141 O\n0.467884 0.725638 0.677296 O\n0.947527 0.732478 0.678454 O\n0.852954 0.917392 0.771285 O\n0.248337 0.630317 0.877817 O\n0.157782 0.813394 0.975039 O\n0.549570 0.020542 0.571762 O\n0.352473 0.417522 0.771546 O\n0.447046 0.232608 0.678715 O\n0.154427 0.347230 0.975099 O\n0.832116 0.424362 0.772704 O\n0.630060 0.820829 0.975859 O\n0.952047 0.210106 0.677239 O\n0.753517 0.612384 0.877605 O\n0.265542 0.124232 0.877836 O\n0.750430 0.129458 0.878238 O\n0.651618 0.318096 0.970860 O\n",
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],
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"density": 5.085927658905353,
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"volume": 784.0500500688661,
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"formula_full": "Zn9 Fe21 O40",
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"formula_anonymous": "A9B21C40",
"energy": -501.54852021,
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"updated_at": "2021-11-28T01:35:37.102000Z",
"spacegroup": 2
},
{
"id": "mp-1516720",
"created_at": "2022-09-04T14:42:10.045538Z",
"structure_string": "Sr1 Ca1 Ti1 Nb1 O6\n1.0\n-0.000000 -3.994793 -3.994793\n3.994793 -0.000000 -3.994793\n3.994793 -3.994793 0.000000\nSr Ca Ti Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 -0.000000 Nb\n0.747307 0.252693 0.252693 O\n0.252693 0.747307 0.747307 O\n0.747307 0.252693 0.747307 O\n0.252693 0.747307 0.252693 O\n0.747307 0.747307 0.252693 O\n0.252693 0.252693 0.747307 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.746739546834411,
"density_atomic": 0.07843089370471645,
"volume": 127.5007784260228,
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"formula_full": "Sr1 Ca1 Ti1 Nb1 O6",
"formula_reduced": "SrCaTiNbO6",
"formula_anonymous": "ABCDE6",
"energy": -84.73100374,
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{
"id": "mp-1186761",
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"structure_string": "Ta2 Mn1 Re1\n1.0\n0.000000 3.146103 3.146103\n3.146103 0.000000 3.146103\n3.146103 3.146103 0.000000\nTa Mn Re\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Re\n",
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"density": 16.07855409377888,
"density_atomic": 0.06422604586664554,
"volume": 62.28002901354568,
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"formula_full": "Ta2 Mn1 Re1",
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"spacegroup": 225
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{
"id": "mp-1355585",
"created_at": "2022-09-04T14:42:09.838900Z",
"structure_string": "Nd8 Ni6 O20\n1.0\n5.526719 0.000000 0.000000\n0.000000 5.445622 0.000000\n0.000000 2.568212 13.847807\nNd Ni O\n8 6 20\ndirect\n0.507182 0.888501 0.136946 Nd\n0.492818 0.111499 0.863054 Nd\n0.984031 0.306650 0.399713 Nd\n0.992818 0.388501 0.136946 Nd\n0.515969 0.806650 0.399713 Nd\n0.015969 0.693350 0.600287 Nd\n0.484031 0.193350 0.600287 Nd\n0.007182 0.611499 0.863054 Nd\n0.004301 0.851691 0.280044 Ni\n0.995699 0.148309 0.719956 Ni\n0.504301 0.648309 0.719956 Ni\n0.500000 0.500000 0.000000 Ni\n0.495699 0.351691 0.280044 Ni\n0.000000 0.000000 0.000000 Ni\n0.082662 0.944706 0.136795 O\n0.061505 0.229926 0.564592 O\n0.438495 0.729926 0.564592 O\n0.561505 0.270074 0.435408 O\n0.582662 0.555294 0.863205 O\n0.417338 0.444706 0.136795 O\n0.262020 0.902481 0.737535 O\n0.787213 0.692871 0.025424 O\n0.712787 0.192871 0.025424 O\n0.760601 0.898316 0.696265 O\n0.762020 0.597519 0.262465 O\n0.237980 0.402481 0.737535 O\n0.938495 0.770074 0.435408 O\n0.917338 0.055294 0.863205 O\n0.239399 0.101684 0.303735 O\n0.212787 0.307129 0.974576 O\n0.287213 0.807129 0.974576 O\n0.260601 0.601684 0.303735 O\n0.739399 0.398316 0.696265 O\n0.737980 0.097519 0.262465 O\n",
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"formula_full": "Nd8 Ni6 O20",
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{
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"created_at": "2022-09-04T14:42:09.851023Z",
"structure_string": "Ti1 Mn2 Re1\n1.0\n-4.857196 4.997776 7.362224\n4.857196 -4.997776 7.362224\n4.857196 4.997776 -7.362224\nTi Mn Re\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.240959 0.240959 Mn\n0.000000 0.759041 0.759041 Mn\n0.000000 0.500000 0.500000 Re\n",
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"formula_full": "Ti1 Mn2 Re1",
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{
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"structure_string": "Nd2 Cd1 Cu2\n1.0\n2.136619 -7.317938 0.000000\n2.136619 7.317938 0.000000\n0.000000 0.000000 3.725782\nNd Cd Cu\n2 1 2\ndirect\n0.369715 0.630285 0.000000 Nd\n0.630285 0.369715 0.000000 Nd\n0.000000 0.000000 0.500000 Cd\n0.202152 0.797848 0.500000 Cu\n0.797848 0.202152 0.500000 Cu\n",
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{
"id": "mp-864757",
"created_at": "2022-09-04T14:42:10.071448Z",
"structure_string": "Yb2 N4\n1.0\n4.112620 0.000000 0.000000\n0.000000 4.112620 0.000000\n0.000000 0.000000 4.741925\nYb N\n2 4\ndirect\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.893186 0.893186 0.000000 N\n0.106814 0.106814 0.000000 N\n0.393186 0.606814 0.500000 N\n0.606814 0.393186 0.500000 N\n",
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"formula_full": "Yb2 N4",
"formula_reduced": "YbN2",
"formula_anonymous": "AB2",
"energy": -41.72964318,
"energy_per_atom": -6.954940529999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.28564318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.647000Z",
"spacegroup": 136
},
{
"id": "mp-1189429",
"created_at": "2022-09-04T14:42:09.865573Z",
"structure_string": "La4 Ga4 Pd8\n1.0\n5.920025 0.000000 0.000000\n0.000000 7.112456 0.000000\n0.000000 0.000000 7.676025\nLa Ga Pd\n4 4 8\ndirect\n0.348193 0.750000 0.033225 La\n0.151807 0.750000 0.533225 La\n0.651807 0.250000 0.966775 La\n0.848193 0.250000 0.466775 La\n0.652045 0.750000 0.379238 Ga\n0.847955 0.750000 0.879238 Ga\n0.347955 0.250000 0.620762 Ga\n0.152045 0.250000 0.120762 Ga\n0.912214 0.553050 0.176756 Pd\n0.587786 0.946950 0.676756 Pd\n0.087786 0.053050 0.823244 Pd\n0.412214 0.446950 0.323244 Pd\n0.087786 0.446950 0.823244 Pd\n0.412214 0.053050 0.323244 Pd\n0.912214 0.946950 0.176756 Pd\n0.587786 0.553050 0.676756 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Ga",
"Pd"
],
"chemical_system": "Ga-La-Pd",
"density": 8.661531027956586,
"density_atomic": 0.04950402013748528,
"volume": 323.2060740837597,
"volume_molar": 12.16495295387118,
"formula_full": "La4 Ga4 Pd8",
"formula_reduced": "LaGaPd2",
"formula_anonymous": "ABC2",
"energy": -87.29822728,
"energy_per_atom": -5.456139205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.29822728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.159000Z",
"spacegroup": 62
}
]
}