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{
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"results": [
{
"id": "mp-754982",
"created_at": "2022-09-04T14:40:54.230765Z",
"structure_string": "Na8 Co4 O12\n1.0\n2.806081 -5.221287 0.000000\n2.806081 5.221287 0.000000\n0.000000 0.000000 11.295243\nNa Co O\n8 4 12\ndirect\n0.963675 0.036325 0.144950 Na\n0.633640 0.366360 0.078547 Na\n0.866360 0.133640 0.578547 Na\n0.536325 0.463675 0.644950 Na\n0.463675 0.536325 0.355050 Na\n0.133640 0.866360 0.421453 Na\n0.036325 0.963675 0.855050 Na\n0.366360 0.633640 0.921453 Na\n0.754809 0.245191 0.341095 Co\n0.745191 0.254809 0.841095 Co\n0.254809 0.745191 0.158905 Co\n0.245191 0.754809 0.658905 Co\n0.443267 0.056733 0.250000 O\n0.662534 0.337466 0.471322 O\n0.920850 0.079150 0.361063 O\n0.837466 0.162534 0.971322 O\n0.579150 0.420850 0.861063 O\n0.943267 0.556733 0.250000 O\n0.056733 0.443267 0.750000 O\n0.162534 0.837466 0.028678 O\n0.079150 0.920850 0.638937 O\n0.420850 0.579150 0.138937 O\n0.337466 0.662534 0.528678 O\n0.556733 0.943267 0.750000 O\n",
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{
"id": "mp-862536",
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"structure_string": "La2 Cu1 Ir1\n1.0\n0.000000 3.620966 3.620966\n3.620966 0.000000 3.620966\n3.620966 3.620966 0.000000\nLa Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "La2 Cu1 Ir1",
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"updated_at": "2021-11-28T01:35:23.766000Z",
"spacegroup": 225
},
{
"id": "mp-1191639",
"created_at": "2022-09-04T14:40:54.132410Z",
"structure_string": "Y6 Al2 Co2 S14\n1.0\n4.790569 -8.297508 0.000000\n4.790569 8.297508 0.000000\n0.000000 0.000000 6.147253\nY Al Co S\n6 2 2 14\ndirect\n0.777072 0.151120 0.224912 Y\n0.374048 0.222928 0.224912 Y\n0.848880 0.625952 0.224912 Y\n0.222928 0.848880 0.724912 Y\n0.625952 0.777072 0.724912 Y\n0.151120 0.374048 0.724912 Y\n0.666667 0.333333 0.649380 Al\n0.333333 0.666667 0.149380 Al\n0.000000 0.000000 0.068162 Co\n0.000000 0.000000 0.568162 Co\n0.871592 0.094005 0.823106 S\n0.222412 0.128408 0.823106 S\n0.905995 0.777588 0.823106 S\n0.128408 0.905995 0.323106 S\n0.777588 0.871592 0.323106 S\n0.094005 0.222412 0.323106 S\n0.910468 0.428237 0.495804 S\n0.517769 0.089532 0.495804 S\n0.571763 0.482231 0.495804 S\n0.089532 0.571763 0.995804 S\n0.482231 0.910468 0.995804 S\n0.428237 0.517769 0.995804 S\n0.666667 0.333333 0.014101 S\n0.333333 0.666667 0.514101 S\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Al-Co-S-Y",
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"density_atomic": 0.04910948489199435,
"volume": 488.70396528863597,
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"formula_full": "Y6 Al2 Co2 S14",
"formula_reduced": "Y3AlCoS7",
"formula_anonymous": "ABC3D7",
"energy": -162.61582283,
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"updated_at": "2021-11-28T01:34:57.165000Z",
"spacegroup": 173
},
{
"id": "mp-1113825",
"created_at": "2022-09-04T14:40:54.134122Z",
"structure_string": "Rb3 Ru1 F6\n1.0\n0.000000 4.663965 4.663965\n4.663965 0.000000 4.663965\n4.663965 4.663965 0.000000\nRb Ru F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ru\n0.782797 0.217203 0.217203 F\n0.217203 0.217203 0.782797 F\n0.217203 0.782797 0.782797 F\n0.217203 0.782797 0.217203 F\n0.782797 0.217203 0.782797 F\n0.782797 0.782797 0.217203 F\n",
"nsites": 10,
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"elements": [
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"Ru",
"F"
],
"chemical_system": "F-Rb-Ru",
"density": 3.8583500249530163,
"density_atomic": 0.049283796578650126,
"volume": 202.90644581412033,
"volume_molar": 12.219311778039454,
"formula_full": "Rb3 Ru1 F6",
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"formula_anonymous": "AB3C6",
"energy": -49.48383749999999,
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"spacegroup": 225
},
{
"id": "mp-13498",
"created_at": "2022-09-04T14:40:54.134962Z",
"structure_string": "Tb2 Mg1\n1.0\n-1.830008 1.830008 6.519338\n1.830008 -1.830008 6.519338\n1.830008 1.830008 -6.519338\nTb Mg\n2 1\ndirect\n0.659808 0.659808 0.000000 Tb\n0.340192 0.340192 0.000000 Tb\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 3,
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"elements": [
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"Mg"
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"chemical_system": "Mg-Tb",
"density": 6.505840488616375,
"density_atomic": 0.03435198115778382,
"volume": 87.33120765933553,
"volume_molar": 17.53069417551029,
"formula_full": "Tb2 Mg1",
"formula_reduced": "Tb2Mg",
"formula_anonymous": "AB2",
"energy": -10.99066403,
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"updated_at": "2021-11-28T01:35:00.682000Z",
"spacegroup": 139
},
{
"id": "mp-21263",
"created_at": "2022-09-04T14:40:54.136784Z",
"structure_string": "Pu1 Sb1\n1.0\n3.769782 0.000000 0.000000\n0.000000 3.769782 0.000000\n0.000000 0.000000 3.769782\nPu Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"density_atomic": 0.03733200251153512,
"volume": 53.573338300886086,
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"formula_full": "Pu1 Sb1",
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"formula_anonymous": "AB",
"energy": -19.74155238,
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"updated_at": "2021-11-28T01:34:57.274000Z",
"spacegroup": 221
},
{
"id": "mp-1207573",
"created_at": "2022-09-04T14:40:54.151629Z",
"structure_string": "Yb2 Cr2 Te2 O12\n1.0\n-2.699225 -4.675196 0.000000\n-2.699225 4.675196 0.000000\n0.000000 0.000000 -8.434487\nYb Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\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\n0.952730 0.301820 0.878416 O\n0.047270 0.698180 0.121584 O\n0.349091 0.047270 0.878416 O\n0.349091 0.301820 0.621584 O\n0.650909 0.952730 0.121584 O\n0.650909 0.698180 0.378416 O\n0.698180 0.650909 0.878416 O\n0.698180 0.047270 0.621584 O\n0.301820 0.349091 0.121584 O\n0.301820 0.952730 0.378416 O\n0.952730 0.650909 0.621584 O\n0.047270 0.349091 0.378416 O\n",
"nsites": 18,
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"elements": [
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"O"
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"density": 6.999100758631098,
"density_atomic": 0.08455609653517908,
"volume": 212.87643041221992,
"volume_molar": 7.122065713492962,
"formula_full": "Yb2 Cr2 Te2 O12",
"formula_reduced": "YbCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -124.84323476,
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"spacegroup": 163
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{
"id": "mp-754430",
"created_at": "2022-09-04T14:40:54.152883Z",
"structure_string": "Mn7 O12\n1.0\n6.384474 -0.009373 0.001647\n-2.136992 6.017191 -0.001917\n-2.122394 -3.005095 5.218070\nMn O\n7 12\ndirect\n0.999974 0.499991 0.500005 Mn\n0.000002 0.500048 0.000023 Mn\n0.999998 0.999974 0.499956 Mn\n0.499994 0.500013 0.500030 Mn\n0.500025 0.000029 0.500040 Mn\n0.500021 0.499998 0.999988 Mn\n0.499969 0.999960 0.999993 Mn\n0.189510 0.873463 0.684032 O\n0.126556 0.315844 0.810722 O\n0.189445 0.505462 0.316004 O\n0.316151 0.810543 0.126702 O\n0.494859 0.684120 0.810700 O\n0.316118 0.189350 0.505507 O\n0.683890 0.810642 0.494483 O\n0.505143 0.315877 0.189293 O\n0.683864 0.189461 0.873310 O\n0.810545 0.494536 0.683987 O\n0.873443 0.684154 0.189267 O\n0.810494 0.126535 0.315960 O\n",
"nsites": 19,
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"volume": 200.35078003306492,
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"formula_full": "Mn7 O12",
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{
"id": "mp-1073864",
"created_at": "2022-09-04T14:40:54.155506Z",
"structure_string": "Mg12 Si12\n1.0\n-5.331273 0.000000 0.000000\n1.453657 6.056797 0.000000\n-0.360328 -2.670358 -14.029935\nMg Si\n12 12\ndirect\n0.126930 0.601390 0.263842 Mg\n0.366310 0.693274 0.580262 Mg\n0.711109 0.668856 0.943892 Mg\n0.069706 0.098846 0.269227 Mg\n0.348827 0.216303 0.619008 Mg\n0.765593 0.171914 0.922639 Mg\n0.633690 0.306726 0.419738 Mg\n0.930294 0.901154 0.730773 Mg\n0.234407 0.828086 0.077361 Mg\n0.651173 0.783697 0.380992 Mg\n0.873070 0.398610 0.736158 Mg\n0.288891 0.331144 0.056108 Mg\n0.544213 0.995884 0.236077 Si\n0.818044 0.107197 0.566180 Si\n0.193377 0.968257 0.904254 Si\n0.550542 0.402098 0.237809 Si\n0.874685 0.710866 0.542756 Si\n0.185083 0.545197 0.900694 Si\n0.125315 0.289134 0.457244 Si\n0.455787 0.004116 0.763923 Si\n0.814917 0.454803 0.099306 Si\n0.181956 0.892803 0.433820 Si\n0.449458 0.597902 0.762191 Si\n0.806623 0.031743 0.095746 Si\n",
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{
"id": "mp-722003",
"created_at": "2022-09-04T14:40:54.155603Z",
"structure_string": "C4 N4 Cl4 O4\n1.0\n3.635795 -4.419381 0.000000\n3.635795 4.419381 0.000000\n0.000000 0.000000 13.256119\nC N Cl O\n4 4 4 4\ndirect\n0.296720 0.703280 0.469000 C\n0.703280 0.296720 0.531000 C\n0.203280 0.796720 0.969000 C\n0.796720 0.203280 0.031000 C\n0.114879 0.885121 0.338618 N\n0.885121 0.114879 0.661382 N\n0.385121 0.614879 0.838618 N\n0.614879 0.385121 0.161382 N\n0.720419 0.279581 0.402460 Cl\n0.279581 0.720419 0.597540 Cl\n0.779581 0.220419 0.902460 Cl\n0.220419 0.779581 0.097540 Cl\n0.147003 0.852997 0.433614 O\n0.852997 0.147003 0.566386 O\n0.352997 0.647003 0.933614 O\n0.647003 0.352997 0.066386 O\n",
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],
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"volume": 425.9976683221078,
"volume_molar": 16.03386201292204,
"formula_full": "C4 N4 Cl4 O4",
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{
"id": "mp-865077",
"created_at": "2022-09-04T14:40:54.157772Z",
"structure_string": "Na1 Cd3\n1.0\n0.000000 3.616568 3.616568\n3.616568 0.000000 3.616568\n3.616568 3.616568 0.000000\nNa Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
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{
"id": "mp-569666",
"created_at": "2022-09-04T14:40:52.180749Z",
"structure_string": "Cd17 I34\n1.0\n2.167702 -3.754570 0.000000\n2.167702 3.754570 0.000000\n0.000000 0.000000 130.453537\nCd I\n17 34\ndirect\n0.000000 0.000000 0.485391 Cd\n0.333333 0.666667 0.720554 Cd\n0.000000 0.000000 0.367651 Cd\n0.333333 0.666667 0.661772 Cd\n0.333333 0.666667 0.955823 Cd\n0.666667 0.333333 0.838221 Cd\n0.333333 0.666667 0.544136 Cd\n0.333333 0.666667 0.897079 Cd\n0.333333 0.666667 0.308835 Cd\n0.000000 0.000000 0.249959 Cd\n0.000000 0.000000 0.132365 Cd\n0.000000 0.000000 0.014731 Cd\n0.000000 0.000000 0.602923 Cd\n0.333333 0.666667 0.073533 Cd\n0.333333 0.666667 0.426455 Cd\n0.333333 0.666667 0.779389 Cd\n0.333333 0.666667 0.191185 Cd\n0.666667 0.333333 0.322042 I\n0.666667 0.333333 0.439666 I\n0.666667 0.333333 0.557341 I\n0.000000 0.000000 0.942616 I\n0.000000 0.000000 0.295630 I\n0.000000 0.000000 0.883874 I\n0.666667 0.333333 0.145563 I\n0.000000 0.000000 0.177976 I\n0.000000 0.000000 0.648561 I\n0.333333 0.666667 0.236752 I\n0.666667 0.333333 0.969031 I\n0.666667 0.333333 0.204397 I\n0.333333 0.666667 0.472195 I\n0.666667 0.333333 0.674985 I\n0.333333 0.666667 0.119158 I\n0.666667 0.333333 0.380856 I\n0.000000 0.000000 0.413246 I\n0.000000 0.000000 0.060328 I\n0.333333 0.666667 0.851417 I\n0.666667 0.333333 0.027929 I\n0.333333 0.666667 0.001529 I\n0.000000 0.000000 0.530936 I\n0.333333 0.666667 0.354447 I\n0.666667 0.333333 0.616130 I\n0.000000 0.000000 0.707346 I\n0.666667 0.333333 0.910286 I\n0.666667 0.333333 0.086735 I\n0.666667 0.333333 0.792596 I\n0.000000 0.000000 0.825016 I\n0.333333 0.666667 0.589713 I\n0.000000 0.000000 0.766184 I\n0.666667 0.333333 0.733767 I\n0.666667 0.333333 0.263163 I\n0.666667 0.333333 0.498588 I\n",
"nsites": 51,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 4.8684909568691745,
"density_atomic": 0.024017319625893544,
"volume": 2123.4675973173917,
"volume_molar": 25.07415837322418,
"formula_full": "Cd17 I34",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -110.29330346,
"energy_per_atom": -2.1626137933333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.40730346,
"band_gap": 2.3893000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0157985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.871000Z",
"spacegroup": 156
}
]
}