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{
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"results": [
{
"id": "mp-756408",
"created_at": "2022-09-04T14:40:28.128560Z",
"structure_string": "Li12 Mn4 O12\n1.0\n0.000000 0.000000 3.536024\n9.133742 0.000010 0.000000\n0.000010 9.134324 0.000000\nLi Mn O\n12 4 12\ndirect\n0.999999 0.173900 0.173898 Li\n0.500000 0.326104 0.673898 Li\n0.500000 0.673903 0.326110 Li\n0.000000 0.826102 0.826110 Li\n0.500000 0.093686 0.354491 Li\n0.000000 0.145511 0.593691 Li\n0.500000 0.354493 0.093692 Li\n0.000000 0.406317 0.854491 Li\n0.000000 0.593685 0.145512 Li\n0.500000 0.645515 0.906309 Li\n0.000000 0.854489 0.406309 Li\n0.499999 0.906319 0.645512 Li\n0.999986 0.614554 0.614538 Mn\n0.500003 0.885435 0.114552 Mn\n0.500008 0.114573 0.885451 Mn\n0.999999 0.385389 0.385414 Mn\n0.500000 0.101171 0.101176 O\n0.000001 0.398833 0.601176 O\n0.000002 0.601170 0.398821 O\n0.500001 0.898834 0.898821 O\n0.499999 0.112887 0.679319 O\n0.000001 0.179345 0.387133 O\n0.500001 0.320657 0.887132 O\n0.000000 0.387118 0.179317 O\n0.000002 0.612882 0.820694 O\n0.500001 0.679338 0.112870 O\n0.000000 0.820666 0.612870 O\n0.500001 0.887121 0.320694 O\n",
"nsites": 28,
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"elements": [
"Li",
"Mn",
"O"
],
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"density": 2.786418749799267,
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"volume": 295.01245810985927,
"volume_molar": 6.3450233881827725,
"formula_full": "Li12 Mn4 O12",
"formula_reduced": "Li3MnO3",
"formula_anonymous": "AB3C3",
"energy": -177.75796158,
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"band_gap": 1.3918,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.249000Z",
"spacegroup": 136
},
{
"id": "mp-1209883",
"created_at": "2022-09-04T14:40:28.126539Z",
"structure_string": "Nd2 Cr2 Te2 O12\n1.0\n-2.774850 -4.806180 0.000000\n-2.774850 4.806180 0.000000\n0.000000 0.000000 -8.491182\nNd Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.943322 0.301068 0.880342 O\n0.056678 0.698932 0.119658 O\n0.357746 0.056678 0.880342 O\n0.357746 0.301068 0.619658 O\n0.642254 0.943322 0.119658 O\n0.642254 0.698932 0.380342 O\n0.698932 0.642254 0.880342 O\n0.698932 0.056678 0.619658 O\n0.301068 0.357746 0.119658 O\n0.301068 0.943322 0.380342 O\n0.943322 0.642254 0.619658 O\n0.056678 0.357746 0.380342 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Nd",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-Nd-O-Te",
"density": 6.156296503893705,
"density_atomic": 0.07947578321362397,
"volume": 226.48408448668658,
"volume_molar": 7.57732798154755,
"formula_full": "Nd2 Cr2 Te2 O12",
"formula_reduced": "NdCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -133.91928811,
"energy_per_atom": -7.439960450555556,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -121.67728811,
"band_gap": 1.2832000000000003,
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"updated_at": "2021-11-28T01:35:02.812000Z",
"spacegroup": 163
},
{
"id": "mp-1226948",
"created_at": "2022-09-04T14:40:28.125981Z",
"structure_string": "Ce2 Ge3\n1.0\n4.189565 0.000000 0.000000\n0.000000 4.044194 0.000000\n2.094783 2.022098 7.158969\nCe Ge\n2 3\ndirect\n0.751380 0.251380 0.497240 Ce\n0.999096 0.999096 0.001807 Ce\n0.595493 0.595493 0.809013 Ge\n0.314424 0.814424 0.371152 Ge\n0.421706 0.421706 0.156588 Ge\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ce",
"Ge"
],
"chemical_system": "Ce-Ge",
"density": 6.819610654710705,
"density_atomic": 0.04122100815138359,
"volume": 121.29737297150929,
"volume_molar": 14.609397077052968,
"formula_full": "Ce2 Ge3",
"formula_reduced": "Ce2Ge3",
"formula_anonymous": "A2B3",
"energy": -28.78432521,
"energy_per_atom": -5.756865041999999,
"energy_above_hull": null,
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"energy_uncorrected": -28.78432521,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5854788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.197000Z",
"spacegroup": 44
},
{
"id": "mp-620812",
"created_at": "2022-09-04T14:40:28.121303Z",
"structure_string": "Y4 Ge10 Ru6\n1.0\n-2.897958 4.948582 6.267829\n2.897958 -4.948582 6.267829\n2.897958 4.948582 -6.267829\nY Ge Ru\n4 10 6\ndirect\n0.370077 0.138843 0.231233 Y\n0.092390 0.361157 0.731233 Y\n0.629923 0.861157 0.768767 Y\n0.907610 0.638843 0.268767 Y\n0.292801 0.042801 0.750000 Ge\n0.411382 0.587501 0.823881 Ge\n0.236381 0.912499 0.323881 Ge\n0.000000 0.750000 0.750000 Ge\n0.292801 0.542801 0.250000 Ge\n0.000000 0.250000 0.250000 Ge\n0.588618 0.412499 0.176119 Ge\n0.707199 0.457199 0.750000 Ge\n0.763619 0.087501 0.676119 Ge\n0.707199 0.957199 0.250000 Ge\n0.761008 0.352441 0.408567 Ru\n0.056127 0.147559 0.908567 Ru\n0.943873 0.852441 0.091433 Ru\n0.238992 0.647559 0.591433 Ru\n0.500000 0.750000 0.250000 Ru\n0.500000 0.250000 0.750000 Ru\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Y",
"density": 7.798042816186936,
"density_atomic": 0.05562627862777422,
"volume": 359.54229715474787,
"volume_molar": 10.826071613198195,
"formula_full": "Y4 Ge10 Ru6",
"formula_reduced": "Y2Ge5Ru3",
"formula_anonymous": "A2B3C5",
"energy": -140.59511762,
"energy_per_atom": -7.029755881,
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"band_gap": 0.0,
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"total_magnetization": 0.0037907,
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"updated_at": "2021-11-28T01:35:00.762000Z",
"spacegroup": 72
},
{
"id": "mp-1200316",
"created_at": "2022-09-04T14:40:28.120842Z",
"structure_string": "Sn4 Hg1 B44 H124 C24 N8 Cl2\n1.0\n-7.898025 -7.898025 10.755277\n-7.898025 7.898025 -10.755277\n7.898025 -7.898025 -10.755277\nSn Hg B H C N Cl\n4 1 44 124 24 8 2\ndirect\n0.768362 0.947378 0.947378 Sn\n0.231638 0.179017 0.179017 Sn\n-0.000000 0.052622 0.820983 Sn\n-0.000000 0.820983 0.052622 Sn\n-0.000000 -0.000000 -0.000000 Hg\n0.669415 0.943010 0.026494 B\n0.330585 0.357079 0.273595 B\n0.083484 0.056990 0.726405 B\n0.916516 0.642921 0.973506 B\n0.916516 0.973506 0.642921 B\n0.083484 0.726405 0.056990 B\n0.669415 0.026494 0.943010 B\n0.330585 0.273595 0.357079 B\n0.605981 0.810089 0.945072 B\n0.394019 0.339091 0.204108 B\n0.134984 0.189911 0.795892 B\n0.865016 0.660909 0.054928 B\n0.865016 0.054928 0.660909 B\n0.134984 0.795892 0.189911 B\n0.605981 0.945072 0.810089 B\n0.394019 0.204108 0.339091 B\n0.566927 0.811402 0.811402 B\n0.433073 0.244475 0.244475 B\n0.000000 0.188598 0.755525 B\n0.000000 0.755525 0.188598 B\n0.457495 0.759769 0.839527 B\n0.542505 0.382032 0.302274 B\n0.079758 0.240231 0.697726 B\n0.920242 0.617968 0.160473 B\n0.920242 0.160473 0.617968 B\n0.079758 0.697726 0.240231 B\n0.457495 0.839527 0.759769 B\n0.542505 0.302274 0.382032 B\n0.518171 0.837641 0.966566 B\n0.481829 0.448395 0.319469 B\n0.128925 0.162359 0.680531 B\n0.871075 0.551605 0.033434 B\n0.871075 0.033434 0.551605 B\n0.128925 0.680531 0.162359 B\n0.518171 0.966566 0.837641 B\n0.481829 0.319469 0.448395 B\n0.555796 0.965368 0.965368 B\n0.444204 0.409572 0.409572 B\n-0.000000 0.034632 0.590428 B\n-0.000000 0.590428 0.034632 B\n0.425058 0.852949 0.852949 B\n0.574942 0.427891 0.427891 B\n-0.000000 0.147051 0.572109 B\n0.000000 0.572109 0.147051 B\n0.544652 0.269191 0.917630 H\n0.455348 0.372979 0.724540 H\n0.648439 0.730809 0.275460 H\n0.351561 0.627021 0.082370 H\n0.351561 0.082370 0.627021 H\n0.648439 0.275460 0.730809 H\n0.544652 0.917630 0.269191 H\n0.455348 0.724540 0.372979 H\n0.435656 0.160196 0.025700 H\n0.564344 0.590044 0.724540 H\n0.865504 0.839804 0.275460 H\n0.134496 0.409956 0.974300 H\n0.134496 0.974300 0.409956 H\n0.865504 0.275460 0.839804 H\n0.435656 0.025700 0.160196 H\n0.564344 0.724540 0.590044 H\n0.735746 0.978017 0.120699 H\n0.264254 0.384954 0.242271 H\n0.142683 0.021983 0.757729 H\n0.857317 0.615046 0.879301 H\n0.857317 0.879301 0.615046 H\n0.142683 0.757729 0.021983 H\n0.735746 0.120699 0.978017 H\n0.264254 0.242271 0.384954 H\n0.627020 0.749852 0.981168 H\n0.372980 0.354148 0.122832 H\n0.231316 0.250148 0.877168 H\n0.768684 0.645852 0.018832 H\n0.768684 0.018832 0.645852 H\n0.231316 0.877168 0.250148 H\n0.627020 0.981168 0.749852 H\n0.372980 0.122832 0.354148 H\n0.559701 0.751820 0.751820 H\n0.440299 0.192119 0.192119 H\n-0.000000 0.248180 0.807881 H\n0.000000 0.807881 0.248180 H\n0.380577 0.666970 0.802982 H\n0.619423 0.422404 0.286393 H\n0.136012 0.333030 0.713607 H\n0.863988 0.577596 0.197018 H\n0.863988 0.197018 0.577596 H\n0.136012 0.713607 0.333030 H\n0.380577 0.802982 0.666970 H\n0.619423 0.286393 0.422404 H\n0.484697 0.800178 0.020106 H\n0.515303 0.535408 0.315481 H\n0.219928 0.199822 0.684519 H\n0.780072 0.464592 0.979894 H\n0.780072 0.979894 0.464592 H\n0.219928 0.684519 0.199822 H\n0.484697 0.020106 0.800178 H\n0.515303 0.315481 0.535408 H\n0.548336 0.017543 0.017543 H\n0.451664 0.469207 0.469207 H\n-0.000000 0.982457 0.530793 H\n0.000000 0.530793 0.982457 H\n0.326601 0.826325 0.826325 H\n0.673399 0.499724 0.499724 H\n0.000000 0.173675 0.500276 H\n0.000000 0.500276 0.173675 H\n0.359024 0.162971 0.895939 H\n0.640976 0.536915 0.803947 H\n0.732968 0.837029 0.196053 H\n0.267032 0.463085 0.104061 H\n0.267032 0.104061 0.463085 H\n0.732968 0.196053 0.837029 H\n0.359024 0.895939 0.162971 H\n0.640976 0.803947 0.536915 H\n0.438733 0.101555 0.925186 H\n0.561267 0.486453 0.662822 H\n0.823631 0.898445 0.337178 H\n0.176369 0.513547 0.074814 H\n0.176369 0.074814 0.513547 H\n0.823631 0.337178 0.898445 H\n0.438733 0.925186 0.101555 H\n0.561267 0.662822 0.486453 H\n0.467469 0.348555 0.966305 H\n0.532531 0.498836 0.881085 H\n0.617751 0.651445 0.118915 H\n0.382249 0.501164 0.033695 H\n0.382249 0.033695 0.501164 H\n0.617751 0.118915 0.651445 H\n0.467469 0.966305 0.348555 H\n0.532531 0.881085 0.498836 H\n0.551476 0.353567 0.097893 H\n0.448524 0.546417 0.802092 H\n0.744326 0.646433 0.197908 H\n0.255674 0.453583 0.902107 H\n0.255674 0.902107 0.453583 H\n0.744326 0.197908 0.646433 H\n0.551476 0.097893 0.353567 H\n0.448524 0.802092 0.546417 H\n0.630083 0.429108 0.043678 H\n0.369917 0.413595 0.799025 H\n0.614569 0.570892 0.200975 H\n0.385431 0.586405 0.956322 H\n0.385431 0.956322 0.586405 H\n0.614569 0.200975 0.570892 H\n0.630083 0.043678 0.429108 H\n0.369917 0.799025 0.413595 H\n0.653257 0.206229 0.034418 H\n0.346743 0.381162 0.552972 H\n0.828189 0.793771 0.447028 H\n0.171811 0.618838 0.965582 H\n0.171811 0.965582 0.618838 H\n0.828189 0.447028 0.793771 H\n0.653257 0.034418 0.206229 H\n0.346743 0.552972 0.381162 H\n0.735422 0.348048 0.081632 H\n0.264578 0.346210 0.612626 H\n0.733584 0.651952 0.387374 H\n0.266416 0.653790 0.918368 H\n0.266416 0.918368 0.653790 H\n0.733584 0.387374 0.651952 H\n0.735422 0.081632 0.348048 H\n0.264578 0.612626 0.346210 H\n0.659442 0.272612 0.137011 H\n0.340558 0.477569 0.613170 H\n0.864399 0.727388 0.386830 H\n0.135601 0.522431 0.862989 H\n0.135601 0.862989 0.522431 H\n0.864399 0.386830 0.727388 H\n0.659442 0.137011 0.272612 H\n0.340558 0.613170 0.477569 H\n0.436372 0.164725 0.955744 C\n0.563628 0.519373 0.728354 C\n0.791019 0.835275 0.271646 C\n0.208981 0.480627 0.044256 C\n0.208981 0.044256 0.480627 C\n0.791019 0.271646 0.835275 C\n0.436372 0.955744 0.164725 C\n0.563628 0.728354 0.519373 C\n0.549323 0.356651 0.026383 C\n0.450677 0.477060 0.807328 C\n0.669731 0.643349 0.192672 C\n0.330269 0.522940 0.973617 C\n0.330269 0.973617 0.522940 C\n0.669731 0.192672 0.643349 C\n0.549323 0.026383 0.356651 C\n0.450677 0.807328 0.477060 C\n0.657384 0.273727 0.065477 C\n0.342616 0.408093 0.616342 C\n0.791750 0.726273 0.383658 C\n0.208250 0.591907 0.934523 C\n0.208250 0.934523 0.591907 C\n0.791750 0.383658 0.726273 C\n0.657384 0.065477 0.273727 C\n0.342616 0.616342 0.408093 C\n0.547302 0.266494 0.986137 N\n0.452698 0.438835 0.719192 N\n0.719642 0.733506 0.280808 N\n0.280358 0.561165 0.013863 N\n0.280358 0.013863 0.561165 N\n0.719642 0.280808 0.733506 N\n0.547302 0.986137 0.266494 N\n0.452698 0.719192 0.438835 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n",
"nsites": 207,
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"elements": [
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"Hg",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-Hg-N-Sn",
"density": 1.0811891857090015,
"density_atomic": 0.07713504654154345,
"volume": 2683.605044414069,
"volume_molar": 7.8072692375398915,
"formula_full": "Sn4 Hg1 B44 H124 C24 N8 Cl2",
"formula_reduced": "Sn4HgB44H124C24(N4Cl)2",
"formula_anonymous": "AB2C4D8E24F44G124",
"energy": -1058.6891647900002,
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"updated_at": "2021-11-28T01:35:01.503000Z",
"spacegroup": 121
},
{
"id": "mp-680294",
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