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{
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"results": [
{
"id": "mp-1233740",
"created_at": "2022-09-04T14:40:21.287291Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.125617 0.000000 0.000000\n0.000000 8.810423 -1.198200\n0.000000 0.376557 9.984250\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.816110 0.597290 Ba\n0.750000 0.575977 0.872751 Ba\n0.250000 0.408959 0.199295 Ba\n0.750000 0.039663 0.817759 Ba\n0.250000 0.892865 0.093629 Ba\n0.750000 0.222279 0.468405 Ba\n0.750000 0.158166 0.131798 Mg\n0.250000 0.248926 0.717215 Sc\n0.750000 0.742221 0.269032 Sc\n0.250000 0.459731 0.541755 C\n0.750000 0.587593 0.484169 C\n0.250000 0.548235 0.447070 O\n0.750000 0.734174 0.499782 O\n0.250000 0.508837 0.667430 O\n0.250000 0.311848 0.511330 O\n0.750000 0.505793 0.582269 O\n0.750000 0.525048 0.357426 O\n0.500872 0.174802 0.254987 F\n0.250000 0.099363 0.862502 F\n0.750000 0.914241 0.118739 F\n0.493893 0.807368 0.836897 F\n0.476637 0.081324 0.619952 F\n0.515992 0.637311 0.120468 F\n0.976373 0.327452 0.802494 F\n0.523627 0.327452 0.802494 F\n0.023363 0.081324 0.619952 F\n0.018026 0.857444 0.327522 F\n0.006107 0.807368 0.836897 F\n0.999128 0.174802 0.254987 F\n0.984008 0.637311 0.120468 F\n0.481974 0.857444 0.327522 F\n",
"nsites": 31,
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"elements": [
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"Sc",
"C",
"O",
"F"
],
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"volume_molar": 10.521390398766245,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -208.63782695,
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"updated_at": "2021-11-28T01:34:57.479000Z",
"spacegroup": 6
},
{
"id": "mp-1188409",
"created_at": "2022-09-04T14:40:20.133142Z",
"structure_string": "Li4 H8 N4\n1.0\n3.682434 0.000000 0.000000\n0.000000 4.932714 0.000000\n0.000000 0.000000 5.518688\nLi H N\n4 8 4\ndirect\n0.250000 0.587484 0.143995 Li\n0.250000 0.087484 0.356005 Li\n0.750000 0.412516 0.856005 Li\n0.750000 0.912516 0.643995 Li\n0.250000 0.207046 0.795998 H\n0.250000 0.707046 0.704002 H\n0.750000 0.792954 0.204002 H\n0.750000 0.292954 0.295998 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.250000 0.197965 0.983860 N\n0.250000 0.697965 0.516140 N\n0.750000 0.802035 0.016140 N\n0.750000 0.302035 0.483860 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.5215699918692984,
"density_atomic": 0.15961115244914853,
"volume": 100.24362179264094,
"volume_molar": 3.7730075045467952,
"formula_full": "Li4 H8 N4",
"formula_reduced": "LiH2N",
"formula_anonymous": "ABC2",
"energy": -73.93887471000001,
"energy_per_atom": -4.6211796693750005,
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"updated_at": "2021-11-28T01:34:51.554000Z",
"spacegroup": 62
},
{
"id": "mp-1034608",
"created_at": "2022-09-04T14:40:20.684148Z",
"structure_string": "Na1 Mg14 Ga1 O16\n1.0\n8.558666 0.000000 0.000000\n0.000000 8.514395 0.000000\n0.000000 0.000000 4.290070\nNa Mg Ga O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.243052 0.500000 Mg\n0.000000 0.756948 0.500000 Mg\n0.500000 0.247480 0.500000 Mg\n0.500000 0.752520 0.500000 Mg\n0.247214 0.000000 0.500000 Mg\n0.251628 0.500000 0.500000 Mg\n0.752786 0.000000 0.500000 Mg\n0.748372 0.500000 0.500000 Mg\n0.251184 0.244940 0.000000 Mg\n0.251184 0.755060 0.000000 Mg\n0.748816 0.244940 -0.000000 Mg\n0.748816 0.755060 0.000000 Mg\n0.000000 0.500000 0.000000 Ga\n0.262767 0.000000 0.000000 O\n0.244199 0.500000 0.000000 O\n0.737233 0.000000 0.000000 O\n0.755801 0.500000 0.000000 O\n0.249065 0.251690 0.500000 O\n0.249065 0.748310 0.500000 O\n0.750935 0.251690 0.500000 O\n0.750935 0.748310 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.273331 0.000000 O\n0.000000 0.726669 0.000000 O\n0.500000 0.254997 0.000000 O\n0.500000 0.745003 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-Na-O",
"density": 3.659545539140804,
"density_atomic": 0.10235892760808778,
"volume": 312.62539328784015,
"volume_molar": 5.883356636030414,
"formula_full": "Na1 Mg14 Ga1 O16",
"formula_reduced": "NaMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -199.15367845,
"energy_per_atom": -6.2235524515625,
"energy_above_hull": null,
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"band_gap": 6.5599,
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"updated_at": "2021-11-28T01:34:50.478000Z",
"spacegroup": 47
},
{
"id": "mp-1244989",
"created_at": "2022-09-04T14:40:24.252654Z",
"structure_string": "Zn50 S50\n1.0\n13.056834 0.260834 0.294711\n0.245561 13.220483 0.165819\n0.270282 0.175417 13.327318\nZn S\n50 50\ndirect\n0.014195 0.412731 0.053779 Zn\n0.374575 0.222470 0.134591 Zn\n0.472960 0.128463 0.938702 Zn\n0.059940 0.936111 0.042615 Zn\n0.489176 0.084247 0.564519 Zn\n0.586968 0.598235 0.953086 Zn\n0.559323 0.979463 0.137663 Zn\n0.710783 0.251719 0.363693 Zn\n0.777157 0.840068 0.677066 Zn\n0.294208 0.820678 0.023545 Zn\n0.404709 0.012755 0.335130 Zn\n0.873849 0.232509 0.918920 Zn\n0.211180 0.476567 0.680164 Zn\n0.894121 0.603758 0.259156 Zn\n0.695464 0.387009 0.766814 Zn\n0.484441 0.367120 0.955082 Zn\n0.417884 0.573510 0.070123 Zn\n0.823339 0.199317 0.624712 Zn\n0.957186 0.218756 0.160748 Zn\n0.452732 0.896917 0.968835 Zn\n0.209696 0.968529 0.372559 Zn\n0.184141 0.917501 0.620718 Zn\n0.733815 0.430813 0.157272 Zn\n0.950059 0.093542 0.411351 Zn\n0.614398 0.501255 0.400902 Zn\n0.964018 0.857112 0.452618 Zn\n0.698773 0.037598 0.847068 Zn\n0.980692 0.367357 0.407099 Zn\n0.796021 0.638930 0.497240 Zn\n0.233252 0.238564 0.829617 Zn\n0.110485 0.189828 0.596656 Zn\n0.404589 0.220506 0.650439 Zn\n0.766736 0.959106 0.278065 Zn\n0.281579 0.144861 0.994275 Zn\n0.696417 0.666120 0.746364 Zn\n0.372644 0.966698 0.146836 Zn\n0.632180 0.714786 0.260041 Zn\n0.190291 0.741220 0.199917 Zn\n0.439703 0.586488 0.613016 Zn\n0.223136 0.246202 0.342421 Zn\n0.163962 0.643972 0.898659 Zn\n0.353058 0.834939 0.390518 Zn\n0.019670 0.468811 0.838301 Zn\n0.946511 0.008355 0.703671 Zn\n0.589332 0.818910 0.657721 Zn\n0.850672 0.672522 0.005656 Zn\n0.925669 0.461368 0.636151 Zn\n0.410440 0.592360 0.878738 Zn\n0.100319 0.198116 0.973918 Zn\n0.241259 0.510889 0.425733 Zn\n0.428384 0.995703 0.823521 S\n0.566115 0.999082 0.416452 S\n0.406559 0.393876 0.104815 S\n0.506422 0.661482 0.743820 S\n0.384476 0.188655 0.303872 S\n0.933411 0.953278 0.311534 S\n0.361194 0.946797 0.594195 S\n0.111149 0.052646 0.709272 S\n0.963675 0.093774 0.031903 S\n0.622247 0.382104 0.283214 S\n0.268238 0.505799 0.842946 S\n0.005050 0.569158 0.976629 S\n0.152442 0.797585 0.806589 S\n0.642514 0.430143 0.926622 S\n0.141818 0.837934 0.475571 S\n0.851246 0.336356 0.064265 S\n0.195684 0.924162 0.174938 S\n0.420644 0.264381 0.837952 S\n0.626094 0.085454 0.004322 S\n0.960578 0.301987 0.574996 S\n0.276662 0.594880 0.560412 S\n0.023394 0.297355 0.841643 S\n0.129143 0.122556 0.425690 S\n0.235466 0.296946 0.659283 S\n0.119745 0.292718 0.124841 S\n0.047315 0.556630 0.693141 S\n0.454291 0.679511 0.205681 S\n0.893130 0.753711 0.571845 S\n0.249182 0.656493 0.053633 S\n0.498446 0.435636 0.530465 S\n0.324633 0.679012 0.309336 S\n0.009061 0.724784 0.210112 S\n0.683707 0.857683 0.175211 S\n0.945031 0.804165 0.087562 S\n0.917730 0.535338 0.410886 S\n0.857794 0.041594 0.557839 S\n0.837228 0.927505 0.812283 S\n0.759943 0.603201 0.155712 S\n0.150689 0.405725 0.343034 S\n0.635605 0.666081 0.428613 S\n0.709432 0.715918 0.911679 S\n0.446458 0.819523 0.540086 S\n0.663861 0.226813 0.541020 S\n0.186169 0.907454 0.910639 S\n0.757177 0.519771 0.661215 S\n0.645730 0.094157 0.310411 S\n0.565112 0.989698 0.735799 S\n0.759058 0.214434 0.791450 S\n0.575131 0.331619 0.625569 S\n0.890842 0.241350 0.326048 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.5213336439795935,
"density_atomic": 0.04351102216857247,
"volume": 2298.2682321866687,
"volume_molar": 13.84049479846448,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
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"energy": -335.77965147,
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"updated_at": "2021-11-28T01:34:57.087000Z",
"spacegroup": 1
},
{
"id": "mp-772591",
"created_at": "2022-09-04T14:40:25.403198Z",
"structure_string": "Li8 Mn8 Si8 O28\n1.0\n13.420356 0.000000 0.000000\n0.000000 5.546400 0.000000\n0.000000 5.528195 8.548269\nLi Mn Si O\n8 8 8 28\ndirect\n0.356722 0.727708 0.117361 Li\n0.743115 0.034025 0.167772 Li\n0.243115 0.965975 0.332228 Li\n0.856722 0.272292 0.382639 Li\n0.143278 0.727708 0.617361 Li\n0.756885 0.034025 0.667772 Li\n0.256885 0.965975 0.832228 Li\n0.643278 0.272292 0.882639 Li\n0.086123 0.543031 0.113224 Mn\n0.490892 0.159622 0.197947 Mn\n0.990892 0.840378 0.302053 Mn\n0.586123 0.456969 0.386776 Mn\n0.413877 0.543031 0.613224 Mn\n0.009108 0.159622 0.697947 Mn\n0.509108 0.840378 0.802053 Mn\n0.913877 0.456969 0.886776 Mn\n0.882186 0.779897 0.041578 Si\n0.673112 0.642716 0.040808 Si\n0.173112 0.357284 0.459192 Si\n0.382186 0.220103 0.458422 Si\n0.617814 0.779897 0.541578 Si\n0.826888 0.642716 0.540808 Si\n0.326888 0.357284 0.959192 Si\n0.117814 0.220103 0.958422 Si\n0.794689 0.567722 0.038583 O\n0.168458 0.921145 0.001604 O\n0.035203 0.197452 0.085547 O\n0.619521 0.350336 0.067667 O\n0.357171 0.072264 0.131103 O\n0.658276 0.709523 0.176848 O\n0.938453 0.595588 0.212966 O\n0.438453 0.404412 0.287034 O\n0.158276 0.290477 0.323152 O\n0.857171 0.927736 0.368897 O\n0.119521 0.649664 0.432333 O\n0.535203 0.802548 0.414453 O\n0.668458 0.078855 0.498396 O\n0.294689 0.432278 0.461417 O\n0.705311 0.567722 0.538583 O\n0.331542 0.921145 0.501604 O\n0.464797 0.197452 0.585547 O\n0.880479 0.350336 0.567667 O\n0.142829 0.072264 0.631103 O\n0.841724 0.709523 0.676848 O\n0.561547 0.595588 0.712966 O\n0.061547 0.404412 0.787034 O\n0.341724 0.290477 0.823152 O\n0.642829 0.927736 0.868897 O\n0.380479 0.649664 0.932333 O\n0.964797 0.802548 0.914453 O\n0.831542 0.078855 0.998396 O\n0.205311 0.432278 0.961417 O\n",
"nsites": 52,
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"elements": [
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"O"
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"volume": 636.2875181315006,
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"formula_full": "Li8 Mn8 Si8 O28",
"formula_reduced": "Li2Mn2Si2O7",
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"energy": -410.04436514,
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"updated_at": "2021-11-28T01:34:56.967000Z",
"spacegroup": 14
},
{
"id": "mp-1233314",
"created_at": "2022-09-04T14:40:20.169716Z",
"structure_string": "Rb12 Mg1 Cl4 O4\n1.0\n7.935053 -0.077684 0.000000\n-0.079569 8.107406 0.000000\n0.000000 0.000000 11.031178\nRb Mg Cl O\n12 1 4 4\ndirect\n0.045795 0.562050 0.250000 Rb\n0.189522 0.203126 0.466482 Rb\n0.189522 0.203126 0.033518 Rb\n0.258352 0.734280 0.961020 Rb\n0.258352 0.734280 0.538980 Rb\n0.500080 0.923666 0.250000 Rb\n0.566318 0.998708 0.750000 Rb\n0.692234 0.287541 0.051350 Rb\n0.692234 0.287541 0.448650 Rb\n0.776740 0.774789 0.997285 Rb\n0.776740 0.774789 0.502715 Rb\n0.934876 0.466259 0.750000 Rb\n0.361408 0.361094 0.750000 Mg\n0.959422 0.979516 0.250000 Cl\n0.463201 0.510048 0.250000 Cl\n0.555673 0.610652 0.750000 Cl\n0.994459 0.908534 0.750000 Cl\n0.984556 0.488601 0.007213 O\n0.984556 0.488601 0.492787 O\n0.491314 0.001398 0.004977 O\n0.491314 0.001398 0.495023 O\n",
"nsites": 21,
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"elements": [
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"O"
],
"chemical_system": "Cl-Mg-O-Rb",
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"volume": 709.5972377942172,
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"formula_full": "Rb12 Mg1 Cl4 O4",
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"energy": -67.59404878000001,
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},
{
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