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{
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"results": [
{
"id": "mp-556527",
"created_at": "2022-09-04T14:45:15.067677Z",
"structure_string": "Rb8 C2 O8\n1.0\n5.763696 0.000000 0.000000\n0.000000 7.059947 0.000000\n0.000000 0.184462 8.583840\nRb C O\n8 2 8\ndirect\n0.238906 0.875506 0.590773 Rb\n0.743117 0.547770 0.587861 Rb\n0.246835 0.009726 0.161857 Rb\n0.196172 0.584420 0.053761 Rb\n0.746835 0.990274 0.838143 Rb\n0.696172 0.415580 0.946239 Rb\n0.243117 0.452230 0.412139 Rb\n0.738906 0.124494 0.409227 Rb\n0.728199 0.705964 0.257994 C\n0.228199 0.294036 0.742006 C\n0.726286 0.498331 0.258921 O\n0.937067 0.768148 0.330169 O\n0.226286 0.501669 0.741079 O\n0.217908 0.222790 0.900155 O\n0.532221 0.771234 0.342872 O\n0.032221 0.228766 0.657128 O\n0.717908 0.777210 0.099845 O\n0.437067 0.231852 0.669831 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "C-O-Rb",
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"volume": 349.28836640869196,
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"formula_full": "Rb8 C2 O8",
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"updated_at": "2021-11-28T01:36:52.506000Z",
"spacegroup": 4
},
{
"id": "mp-631317",
"created_at": "2022-09-04T14:45:15.068721Z",
"structure_string": "Na1 Ir1 Pb1\n1.0\n0.000000 3.245635 3.245635\n3.245635 0.000000 3.245635\n3.245635 3.245635 0.000000\nNa Ir Pb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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"Ir",
"Pb"
],
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"density": 10.257722289078334,
"density_atomic": 0.04387248407154603,
"volume": 68.37998949655285,
"volume_molar": 13.726464063852095,
"formula_full": "Na1 Ir1 Pb1",
"formula_reduced": "NaIrPb",
"formula_anonymous": "ABC",
"energy": -11.25434927,
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"energy_uncorrected": -11.25434927,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.355000Z",
"spacegroup": 216
},
{
"id": "mp-1412039",
"created_at": "2022-09-04T14:45:15.072430Z",
"structure_string": "Ti2 Zn2 F10\n1.0\n3.209227 4.345450 0.000000\n-3.209227 4.345450 0.000000\n0.000000 3.283192 6.801223\nTi Zn F\n2 2 10\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.521190 0.478810 0.750000 Zn\n0.478810 0.521190 0.250000 Zn\n0.124554 0.875446 0.250000 F\n0.875446 0.124554 0.750000 F\n0.219924 0.268314 0.372453 F\n0.731686 0.780076 0.127547 F\n0.705335 0.317866 0.045005 F\n0.682134 0.294665 0.454995 F\n0.294665 0.682134 0.954995 F\n0.317866 0.705335 0.545005 F\n0.268314 0.219924 0.872453 F\n0.780076 0.731686 0.627547 F\n",
"nsites": 14,
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"elements": [
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"Zn",
"F"
],
"chemical_system": "F-Ti-Zn",
"density": 3.6462754045293493,
"density_atomic": 0.0738033084272192,
"volume": 189.69339313299264,
"volume_molar": 8.159716533492135,
"formula_full": "Ti2 Zn2 F10",
"formula_reduced": "TiZnF5",
"formula_anonymous": "ABC5",
"energy": -81.46932855,
"energy_per_atom": -5.819237753571429,
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"band_gap": 0.1756000000000002,
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"updated_at": "2021-11-28T01:36:57.530000Z",
"spacegroup": 15
},
{
"id": "mp-757722",
"created_at": "2022-09-04T14:45:15.067930Z",
"structure_string": "Ba6 Zn6 Ge6 O24\n1.0\n4.668284 -8.085706 0.000000\n4.668284 8.085706 0.000000\n0.000000 0.000000 9.216489\nBa Zn Ge O\n6 6 6 24\ndirect\n0.333333 0.666667 0.219676 Ba\n0.000000 0.000000 0.226275 Ba\n0.000000 0.000000 0.726275 Ba\n0.333333 0.666667 0.720953 Ba\n0.666667 0.333333 0.719676 Ba\n0.666667 0.333333 0.220953 Ba\n0.004121 0.671338 0.021343 Zn\n0.328662 0.332783 0.021343 Zn\n0.667217 0.995879 0.021343 Zn\n0.332783 0.004121 0.521343 Zn\n0.671338 0.667217 0.521343 Zn\n0.995879 0.328662 0.521343 Zn\n0.004383 0.667787 0.427132 Ge\n0.663404 0.995617 0.427132 Ge\n0.332213 0.336596 0.427132 Ge\n0.667787 0.663404 0.927132 Ge\n0.336596 0.004383 0.927132 Ge\n0.995617 0.332213 0.927132 Ge\n0.126095 0.909221 0.980955 O\n0.011916 0.673079 0.235531 O\n0.213223 0.764564 0.485468 O\n0.114182 0.543081 0.978390 O\n0.428899 0.885818 0.978390 O\n0.090779 0.216873 0.980955 O\n0.235436 0.448659 0.485468 O\n0.326921 0.338837 0.235531 O\n0.661163 0.988084 0.235531 O\n0.216873 0.126095 0.480955 O\n0.551341 0.786777 0.485468 O\n0.456919 0.571101 0.978390 O\n0.543081 0.428899 0.478390 O\n0.448659 0.213223 0.985468 O\n0.783127 0.873905 0.980955 O\n0.338837 0.011916 0.735531 O\n0.673079 0.661163 0.735531 O\n0.764564 0.551341 0.985468 O\n0.909221 0.783127 0.480955 O\n0.571101 0.114182 0.478390 O\n0.885818 0.456919 0.478390 O\n0.786777 0.235436 0.985468 O\n0.988084 0.326921 0.735531 O\n0.873905 0.090779 0.480955 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O-Zn",
"density": 4.859680118422885,
"density_atomic": 0.060364077854850144,
"volume": 695.7780437065912,
"volume_molar": 9.9763650402822,
"formula_full": "Ba6 Zn6 Ge6 O24",
"formula_reduced": "BaZnGeO4",
"formula_anonymous": "ABCD4",
"energy": -267.48120397,
"energy_per_atom": -6.36860009452381,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.794000Z",
"spacegroup": 173
},
{
"id": "mp-1174865",
"created_at": "2022-09-04T14:45:15.071427Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.024836 0.000000 0.000000\n-1.477786 6.222388 0.000000\n-1.040635 -3.005477 11.595558\nLi Mn Co O\n7 2 3 12\ndirect\n0.664723 0.831662 0.919121 Li\n0.004415 0.505933 0.248798 Li\n0.335277 0.168338 0.080879 Li\n0.667057 0.829526 0.416312 Li\n0.332943 0.170474 0.583688 Li\n0.995585 0.494067 0.751202 Li\n0.000000 0.500000 0.000000 Li\n0.666713 0.836293 0.667812 Mn\n0.333287 0.163707 0.332188 Mn\n0.662848 0.818210 0.157997 Co\n0.000000 0.500000 0.500000 Co\n0.337152 0.181790 0.842003 Co\n0.157896 0.856643 0.791271 O\n0.508890 0.530882 0.131816 O\n0.813739 0.166995 0.947922 O\n0.148149 0.844520 0.285396 O\n0.818025 0.180945 0.456687 O\n0.482051 0.512448 0.619528 O\n0.186261 0.833005 0.052078 O\n0.517949 0.487552 0.380472 O\n0.842104 0.143357 0.208729 O\n0.181975 0.819055 0.543313 O\n0.851851 0.155480 0.714604 O\n0.491110 0.469118 0.868184 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.011618465156093,
"density_atomic": 0.10996656714516084,
"volume": 218.24815144332837,
"volume_molar": 5.476337869173002,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.30039065,
"energy_per_atom": -6.512516277083333,
"energy_above_hull": null,
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"energy_uncorrected": -139.80639065,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.132000Z",
"spacegroup": 2
},
{
"id": "mp-1187031",
"created_at": "2022-09-04T14:45:15.071434Z",
"structure_string": "Sm1 Tm1 In2\n1.0\n0.000000 3.772503 3.772503\n3.772503 0.000000 3.772503\n3.772503 3.772503 0.000000\nSm Tm In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tm",
"In"
],
"chemical_system": "In-Sm-Tm",
"density": 8.48882250515343,
"density_atomic": 0.03725128120046886,
"volume": 107.3788570780662,
"volume_molar": 16.166264799300922,
"formula_full": "Sm1 Tm1 In2",
"formula_reduced": "SmTmIn2",
"formula_anonymous": "ABC2",
"energy": -16.49367427,
"energy_per_atom": -4.1234185675,
"energy_above_hull": null,
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"energy_uncorrected": -16.49367427,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:59.762000Z",
"spacegroup": 225
},
{
"id": "mp-1173719",
"created_at": "2022-09-04T14:45:15.077027Z",
"structure_string": "Na4 Mn4 Fe2 P6 O24\n1.0\n6.382085 6.070839 0.000000\n-6.382085 6.070839 0.000000\n0.000000 2.723192 6.022011\nNa Mn Fe P O\n4 4 2 6 24\ndirect\n0.021317 0.978683 0.000000 Na\n0.982924 0.017076 0.500000 Na\n0.500313 0.499879 0.250908 Na\n0.500121 0.499687 0.749092 Na\n0.933614 0.625060 0.390307 Mn\n0.374940 0.066386 0.609692 Mn\n0.268629 0.731371 0.500000 Mn\n0.728550 0.271450 0.000000 Mn\n0.063495 0.380994 0.115141 Fe\n0.619006 0.936505 0.884859 Fe\n0.656819 0.873401 0.377236 P\n0.126599 0.343181 0.622764 P\n0.344675 0.128428 0.122469 P\n0.871572 0.655325 0.877531 P\n0.286707 0.713293 0.000000 P\n0.715154 0.284846 0.500000 P\n0.663122 0.999215 0.147182 O\n0.000785 0.336878 0.852818 O\n0.317636 0.998169 0.349442 O\n0.001831 0.682364 0.650558 O\n0.534439 0.726378 0.425763 O\n0.273622 0.465561 0.574237 O\n0.468084 0.273799 0.078504 O\n0.726201 0.531916 0.921496 O\n0.261060 0.536070 0.001432 O\n0.463930 0.738940 0.998568 O\n0.736813 0.450909 0.524492 O\n0.549091 0.263187 0.475508 O\n0.604347 0.948724 0.569537 O\n0.051276 0.395653 0.430463 O\n0.406246 0.049489 0.935479 O\n0.950511 0.593754 0.064521 O\n0.830858 0.840563 0.353395 O\n0.159437 0.169142 0.646605 O\n0.175451 0.181057 0.125918 O\n0.818943 0.824549 0.874082 O\n0.178715 0.744267 0.210094 O\n0.255733 0.821285 0.789906 O\n0.837561 0.260128 0.287144 O\n0.739872 0.162439 0.712856 O\n",
"nsites": 40,
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],
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"volume_molar": 7.025443584869408,
"formula_full": "Na4 Mn4 Fe2 P6 O24",
"formula_reduced": "Na2Mn2Fe(PO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -310.32527136000004,
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"updated_at": "2021-11-28T01:37:00.124000Z",
"spacegroup": 5
},
{
"id": "mp-1198949",
"created_at": "2022-09-04T14:45:15.080229Z",
"structure_string": "P4 H48 Pt2 C24 I4 N12\n1.0\n12.306201 0.000000 0.000000\n0.000000 7.626120 0.000000\n0.000000 6.621068 10.727603\nP H Pt C I N\n4 48 2 24 4 12\ndirect\n0.670189 0.927708 0.449030 P\n0.829811 0.927708 0.949030 P\n0.329811 0.072292 0.550970 P\n0.170189 0.072292 0.050970 P\n0.654339 0.107334 0.221393 H\n0.845661 0.107334 0.721393 H\n0.345661 0.892666 0.778607 H\n0.154339 0.892666 0.278607 H\n0.615259 0.842220 0.294340 H\n0.884741 0.842220 0.794340 H\n0.384741 0.157780 0.705660 H\n0.115259 0.157780 0.205660 H\n0.813730 0.067807 0.518936 H\n0.686270 0.067807 0.018936 H\n0.186270 0.932193 0.481064 H\n0.313730 0.932193 0.981064 H\n0.776693 0.247829 0.360643 H\n0.723307 0.247829 0.860643 H\n0.223307 0.752171 0.639357 H\n0.276693 0.752171 0.139357 H\n0.676968 0.551671 0.552136 H\n0.823032 0.551671 0.052136 H\n0.323032 0.448329 0.447864 H\n0.176968 0.448329 0.947864 H\n0.751612 0.637139 0.638152 H\n0.748388 0.637139 0.138152 H\n0.248388 0.362861 0.361848 H\n0.251612 0.362861 0.861848 H\n0.941240 0.016841 0.226453 H\n0.558760 0.016841 0.726453 H\n0.058760 0.983159 0.773547 H\n0.441240 0.983159 0.273547 H\n0.838585 0.200704 0.197794 H\n0.661415 0.200704 0.697794 H\n0.161415 0.799296 0.802206 H\n0.338585 0.799296 0.302206 H\n0.994667 0.768239 0.447008 H\n0.505333 0.768239 0.947008 H\n0.005333 0.231761 0.552992 H\n0.494667 0.231761 0.052992 H\n0.929977 0.784599 0.567839 H\n0.570023 0.784599 0.067839 H\n0.070023 0.215401 0.432161 H\n0.429977 0.215401 0.932161 H\n0.751989 0.578656 0.370893 H\n0.748011 0.578656 0.870893 H\n0.248011 0.421344 0.629107 H\n0.251989 0.421344 0.129107 H\n0.891258 0.648852 0.330476 H\n0.608742 0.648852 0.830476 H\n0.108742 0.351148 0.669524 H\n0.391258 0.351148 0.169524 H\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.675916 0.948277 0.294278 C\n0.824084 0.948277 0.794278 C\n0.324084 0.051723 0.705722 C\n0.175916 0.051723 0.205722 C\n0.794809 0.085027 0.428611 C\n0.705191 0.085027 0.928611 C\n0.205191 0.914973 0.571389 C\n0.294809 0.914973 0.071389 C\n0.735169 0.667375 0.544096 C\n0.764831 0.667375 0.044096 C\n0.264831 0.332625 0.455904 C\n0.235169 0.332625 0.955904 C\n0.865728 0.042027 0.263562 C\n0.634272 0.042027 0.763562 C\n0.134272 0.957973 0.736438 C\n0.365728 0.957973 0.236438 C\n0.917246 0.802882 0.476238 C\n0.582754 0.802882 0.976238 C\n0.082754 0.197118 0.523762 C\n0.417246 0.197118 0.023762 C\n0.816269 0.685347 0.362992 C\n0.683731 0.685347 0.862992 C\n0.183731 0.314653 0.637008 C\n0.316269 0.314653 0.137008 C\n0.459771 0.603481 0.648791 I\n0.040229 0.603481 0.148791 I\n0.540229 0.396519 0.351209 I\n0.959771 0.396519 0.851209 I\n0.783776 0.897765 0.268281 N\n0.716224 0.897765 0.768281 N\n0.216224 0.102235 0.731719 N\n0.283776 0.102235 0.231719 N\n0.887710 0.018242 0.385226 N\n0.612290 0.018242 0.885226 N\n0.112290 0.981758 0.614774 N\n0.387710 0.981758 0.114774 N\n0.836163 0.653205 0.487010 N\n0.663837 0.653205 0.987010 N\n0.163837 0.346795 0.512990 N\n0.336163 0.346795 0.012990 N\n",
"nsites": 94,
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"elements": [
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"H",
"Pt",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-P-Pt",
"density": 2.517601036920877,
"density_atomic": 0.09336788508083033,
"volume": 1006.7701535557161,
"volume_molar": 6.449905933701422,
"formula_full": "P4 H48 Pt2 C24 I4 N12",
"formula_reduced": "P2H24PtC12(IN3)2",
"formula_anonymous": "AB2C2D6E12F24",
"energy": -537.59617377,
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"updated_at": "2021-11-28T01:36:57.827000Z",
"spacegroup": 14
},
{
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