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{
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"results": [
{
"id": "mp-768508",
"created_at": "2022-09-04T14:44:30.182378Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.085502 0.000000 0.000000\n-0.700162 8.463157 0.000000\n-0.815199 -1.498797 12.682981\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.749800 0.204430 0.439214 Li\n0.595749 0.250600 0.206794 Li\n0.721435 0.271343 0.981867 Li\n0.757107 0.945875 0.783361 Li\n0.619256 0.298614 0.667077 Li\n0.349552 0.806649 0.198294 Li\n0.222224 0.780052 0.426350 Li\n0.258389 0.778265 0.930028 Li\n0.794305 0.680876 0.086575 Fe\n0.767544 0.689687 0.588953 Fe\n0.159203 0.373245 0.330323 Fe\n0.169131 0.366549 0.829288 Fe\n0.689852 0.604268 0.330985 P\n0.703569 0.600614 0.831619 P\n0.258775 0.449578 0.085543 P\n0.232286 0.450997 0.585559 P\n0.720581 0.969096 0.082194 C\n0.653456 0.969514 0.573223 C\n0.217182 0.079057 0.327321 C\n0.291474 0.085223 0.843789 C\n0.951239 0.918289 0.099428 O\n0.799135 0.440874 0.295841 O\n0.855830 0.687288 0.430197 O\n0.870686 0.930708 0.622221 O\n0.813544 0.440410 0.791854 O\n0.872713 0.680077 0.931880 O\n0.696220 0.708711 0.239378 O\n0.676832 0.113836 0.082135 O\n0.719707 0.716793 0.747378 O\n0.617784 0.113046 0.561200 O\n0.555406 0.474931 0.060518 O\n0.417945 0.192237 0.337123 O\n0.533808 0.485058 0.570156 O\n0.460902 0.214254 0.852445 O\n0.523549 0.852003 0.065484 O\n0.394298 0.574647 0.357263 O\n0.483693 0.847723 0.540698 O\n0.409126 0.569245 0.857616 O\n0.254914 0.933693 0.323163 O\n0.243598 0.342390 0.175431 O\n0.372602 0.948776 0.846378 O\n0.223077 0.338663 0.674122 O\n0.151549 0.612499 0.121425 O\n0.985306 0.134267 0.321230 O\n0.086832 0.362056 0.482800 O\n0.107798 0.606583 0.616922 O\n0.043956 0.114679 0.830442 O\n0.090945 0.370505 0.985359 O\n",
"nsites": 48,
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"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.734252563468084,
"density_atomic": 0.08793336006890219,
"volume": 545.8679159125559,
"volume_molar": 6.848527970819282,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -356.18984831,
"energy_per_atom": -7.420621839791667,
"energy_above_hull": null,
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"energy_uncorrected": -327.92984831,
"band_gap": 1.6345999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.163000Z",
"spacegroup": 1
},
{
"id": "mp-4497",
"created_at": "2022-09-04T14:42:14.305268Z",
"structure_string": "Si4 N4 O2\n1.0\n2.772916 -4.482333 0.000000\n2.772916 4.482333 0.000000\n0.000000 0.000000 4.895293\nSi N O\n4 4 2\ndirect\n0.672479 0.026702 0.729183 Si\n0.327521 0.973298 0.229183 Si\n0.973298 0.327521 0.229183 Si\n0.026702 0.672479 0.729183 Si\n0.657080 0.096167 0.385105 N\n0.342920 0.903833 0.885105 N\n0.903833 0.342920 0.885105 N\n0.096167 0.657080 0.385105 N\n0.790680 0.790680 0.778703 O\n0.209320 0.209320 0.278703 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Si",
"N",
"O"
],
"chemical_system": "N-O-Si",
"density": 2.734179832388292,
"density_atomic": 0.08217703770213182,
"volume": 121.68849449461942,
"volume_molar": 7.328252427190832,
"formula_full": "Si4 N4 O2",
"formula_reduced": "Si2N2O",
"formula_anonymous": "AB2C2",
"energy": -84.13852492000001,
"energy_per_atom": -8.413852492,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -81.32052492,
"band_gap": 4.924799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.280000Z",
"spacegroup": 36
},
{
"id": "mp-1113374",
"created_at": "2022-09-04T14:44:22.402952Z",
"structure_string": "Na2 Nd1 Cu1 Cl6\n1.0\n0.000000 5.212924 5.212924\n5.212924 0.000000 5.212924\n5.212924 5.212924 0.000000\nNa Nd Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cu\n0.740295 0.259705 0.259705 Cl\n0.259705 0.259705 0.740295 Cl\n0.259705 0.740295 0.740295 Cl\n0.259705 0.740295 0.259705 Cl\n0.740295 0.259705 0.740295 Cl\n0.740295 0.740295 0.259705 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Na-Nd",
"density": 2.7340918896830937,
"density_atomic": 0.035296027111498984,
"volume": 283.3180054063969,
"volume_molar": 17.061809083997634,
"formula_full": "Na2 Nd1 Cu1 Cl6",
"formula_reduced": "Na2NdCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.5075201,
"energy_per_atom": -4.15075201,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.445000Z",
"spacegroup": 225
},
{
"id": "mp-554482",
"created_at": "2022-09-04T14:45:28.630013Z",
"structure_string": "Rb4 Mo4 H8 C8 O30\n1.0\n14.533491 0.000000 0.000000\n0.000000 7.030230 0.000000\n0.000000 0.609688 7.785578\nRb Mo H C O\n4 4 8 8 30\ndirect\n0.637196 0.127158 0.191587 Rb\n0.137196 0.372842 0.808413 Rb\n0.362804 0.872842 0.808413 Rb\n0.862804 0.627158 0.191587 Rb\n0.393070 0.383894 0.105541 Mo\n0.893070 0.116106 0.894459 Mo\n0.106930 0.883894 0.105541 Mo\n0.606930 0.616106 0.894459 Mo\n0.435475 0.725780 0.289659 H\n0.175068 0.226401 0.260312 H\n0.824932 0.773599 0.739688 H\n0.324932 0.726401 0.260312 H\n0.675069 0.273599 0.739688 H\n0.064525 0.225780 0.289659 H\n0.564525 0.274220 0.710341 H\n0.935475 0.774220 0.710341 H\n0.070014 0.760164 0.479681 C\n0.176212 0.748013 0.456876 C\n0.570014 0.739836 0.520319 C\n0.323788 0.248013 0.456876 C\n0.676212 0.751987 0.543124 C\n0.929986 0.239836 0.520319 C\n0.823788 0.251987 0.543124 C\n0.429986 0.260164 0.479681 C\n0.304740 0.469096 0.969823 O\n0.089786 0.650455 0.056516 O\n0.727279 0.814681 0.426318 O\n0.589786 0.849545 0.943484 O\n0.465564 0.200028 0.618287 O\n0.272721 0.185319 0.573682 O\n0.884176 0.820549 0.781798 O\n0.910214 0.349545 0.943484 O\n0.227279 0.685319 0.573682 O\n0.410214 0.150455 0.056516 O\n0.972554 0.167032 0.655001 O\n0.704474 0.690858 0.697663 O\n0.204474 0.809142 0.302337 O\n0.804740 0.030904 0.030177 O\n0.965564 0.299972 0.381713 O\n0.027446 0.832968 0.344999 O\n0.034436 0.700028 0.618287 O\n0.527446 0.667032 0.655001 O\n0.115824 0.179451 0.218202 O\n0.795526 0.190858 0.697663 O\n0.000000 0.000000 0.000000 O\n0.615824 0.320549 0.781798 O\n0.772721 0.314681 0.426318 O\n0.472554 0.332968 0.344999 O\n0.534436 0.799972 0.381713 O\n0.195260 0.969096 0.969823 O\n0.295526 0.309142 0.302337 O\n0.384176 0.679451 0.218202 O\n0.695260 0.530904 0.030177 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Rb",
"Mo",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mo-O-Rb",
"density": 2.7340802018228874,
"density_atomic": 0.06788337404840109,
"volume": 795.4819682577623,
"volume_molar": 8.871304416463142,
"formula_full": "Rb4 Mo4 H8 C8 O30",
"formula_reduced": "Rb2Mo2H4C4O15",
"formula_anonymous": "A2B2C4D4E15",
"energy": -389.95734229,
"energy_per_atom": -7.221432264629629,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -356.53934229,
"band_gap": 2.6086,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.696000Z",
"spacegroup": 14
},
{
"id": "mp-1101799",
"created_at": "2022-09-04T14:39:44.334748Z",
"structure_string": "Rb8 P4\n1.0\n5.490430 0.000000 0.000000\n0.000000 8.420260 0.000000\n0.000000 0.000000 10.610284\nRb P\n8 4\ndirect\n0.250000 0.839569 0.927567 Rb\n0.250000 0.339569 0.572433 Rb\n0.750000 0.160431 0.072433 Rb\n0.750000 0.660431 0.427567 Rb\n0.250000 0.981257 0.326204 Rb\n0.250000 0.481257 0.173796 Rb\n0.750000 0.018743 0.673796 Rb\n0.750000 0.518743 0.826204 Rb\n0.250000 0.248213 0.884852 P\n0.250000 0.748213 0.615148 P\n0.750000 0.751787 0.115148 P\n0.750000 0.251787 0.384852 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Rb",
"P"
],
"chemical_system": "P-Rb",
"density": 2.734051406063614,
"density_atomic": 0.024463713205256272,
"volume": 490.5224280270618,
"volume_molar": 24.616625895966127,
"formula_full": "Rb8 P4",
"formula_reduced": "Rb2P",
"formula_anonymous": "AB2",
"energy": -29.537043579999995,
"energy_per_atom": -2.461420298333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -29.537043579999995,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9988176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.721000Z",
"spacegroup": 62
},
{
"id": "mp-769485",
"created_at": "2022-09-04T14:43:43.073267Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n8.469168 0.000000 0.000000\n-2.236300 8.257318 0.000000\n-0.208814 -0.138828 8.890045\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.617890 0.623937 0.759158 Na\n0.876881 0.369211 0.761412 Na\n0.383544 0.866042 0.743264 Na\n0.114938 0.132239 0.742774 Na\n0.870579 0.871336 0.244581 Na\n0.397317 0.377624 0.252179 Na\n0.109480 0.615580 0.248890 Na\n0.254591 0.992584 0.085194 Na\n0.515845 0.263694 0.646740 Mn\n0.014063 0.765641 0.647418 Mn\n0.482970 0.738757 0.349789 Mn\n0.971615 0.232117 0.346743 Mn\n0.732034 0.979893 0.579397 P\n0.227472 0.478841 0.577366 P\n0.772325 0.524669 0.420759 P\n0.270106 0.022000 0.419332 P\n0.993220 0.742238 0.930176 C\n0.484350 0.236498 0.926970 C\n0.508654 0.758753 0.071948 C\n0.011680 0.256583 0.072375 C\n0.508221 0.761123 0.931077 O\n0.023829 0.263073 0.932371 O\n0.596335 0.344071 0.853407 O\n0.103171 0.849028 0.851815 O\n0.888124 0.637656 0.848546 O\n0.384631 0.130847 0.836285 O\n0.857793 0.918786 0.676168 O\n0.357989 0.422559 0.670971 O\n0.675466 0.109324 0.669553 O\n0.168717 0.607688 0.668242 O\n0.578471 0.830665 0.546649 O\n0.708629 0.454858 0.575779 O\n0.201610 0.955308 0.572826 O\n0.077008 0.327133 0.544705 O\n0.920094 0.682222 0.454565 O\n0.804619 0.043263 0.427031 O\n0.295874 0.547925 0.424197 O\n0.418100 0.173913 0.455401 O\n0.843332 0.410191 0.327539 O\n0.640361 0.580127 0.330703 O\n0.323869 0.892299 0.326306 O\n0.144432 0.077386 0.318985 O\n0.612520 0.856145 0.161239 O\n0.108999 0.357088 0.167964 O\n0.899995 0.145497 0.140010 O\n0.393665 0.653424 0.146502 O\n0.001225 0.752435 0.071866 O\n0.472993 0.235252 0.066114 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.733959022567853,
"density_atomic": 0.07720714976229048,
"volume": 621.7040798395611,
"volume_molar": 7.799978083041907,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -354.89010686,
"energy_per_atom": -7.393543892916667,
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"energy_uncorrected": -328.98210686,
"band_gap": 0.5295000000000001,
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"updated_at": "2021-11-28T01:36:14.172000Z",
"spacegroup": 1
},
{
"id": "mp-860928",
"created_at": "2022-09-04T14:48:19.751335Z",
"structure_string": "Li12 Mn8 P12 O48\n1.0\n4.322181 8.071678 0.000000\n-4.322181 8.071678 0.000000\n0.000000 8.055575 14.471388\nLi Mn P O\n12 8 12 48\ndirect\n0.498036 0.739560 0.841676 Li\n0.063064 0.234191 0.428332 Li\n0.639047 0.360953 0.750000 Li\n0.765809 0.936936 0.071668 Li\n0.260440 0.501964 0.658324 Li\n0.000000 0.500000 0.000000 Li\n0.739560 0.498036 0.341676 Li\n0.234191 0.063064 0.928332 Li\n0.360953 0.639047 0.250000 Li\n0.936936 0.765809 0.571668 Li\n0.501964 0.260440 0.158324 Li\n0.500000 0.000000 0.500000 Li\n0.213897 0.709888 0.030501 Mn\n0.860530 0.794310 0.335076 Mn\n0.205690 0.139470 0.164924 Mn\n0.290112 0.786103 0.469499 Mn\n0.709888 0.213897 0.530501 Mn\n0.794310 0.860530 0.835076 Mn\n0.139470 0.205690 0.664924 Mn\n0.786103 0.290112 0.969499 Mn\n0.020716 0.976201 0.867838 P\n0.050475 0.542972 0.193743 P\n0.661995 0.593085 0.527241 P\n0.406915 0.338005 0.972759 P\n0.457028 0.949525 0.306257 P\n0.023799 0.979284 0.632162 P\n0.976201 0.020716 0.367838 P\n0.542972 0.050475 0.693743 P\n0.593085 0.661995 0.027241 P\n0.338005 0.406915 0.472759 P\n0.949525 0.457028 0.806257 P\n0.979284 0.023799 0.132162 P\n0.588006 0.928743 0.790477 O\n0.713582 0.976696 0.611267 O\n0.822419 0.990186 0.372045 O\n0.137434 0.938937 0.051265 O\n0.458122 0.694906 0.978718 O\n0.010778 0.864693 0.219780 O\n0.207660 0.893869 0.884202 O\n0.249525 0.500506 0.173250 O\n0.800988 0.673009 0.466746 O\n0.607563 0.974611 0.307078 O\n0.675392 0.510302 0.626141 O\n0.928743 0.588006 0.290477 O\n0.241657 0.529315 0.982364 O\n0.976696 0.713582 0.111267 O\n0.470685 0.758343 0.517636 O\n0.990186 0.822419 0.872045 O\n0.489698 0.324608 0.873858 O\n0.938937 0.137434 0.551265 O\n0.025389 0.392437 0.192922 O\n0.694906 0.458122 0.478718 O\n0.864693 0.010778 0.719780 O\n0.326991 0.199012 0.033254 O\n0.106131 0.792340 0.615798 O\n0.499494 0.750475 0.326750 O\n0.500506 0.249525 0.673250 O\n0.893869 0.207660 0.384202 O\n0.673009 0.800988 0.966746 O\n0.135307 0.989222 0.280220 O\n0.305094 0.541878 0.521282 O\n0.974611 0.607563 0.807078 O\n0.061063 0.862566 0.448735 O\n0.510302 0.675392 0.126141 O\n0.009814 0.177581 0.127955 O\n0.529315 0.241657 0.482364 O\n0.023304 0.286418 0.888733 O\n0.758343 0.470685 0.017636 O\n0.071257 0.411994 0.709523 O\n0.324608 0.489698 0.373859 O\n0.392437 0.025389 0.692922 O\n0.199012 0.326991 0.533254 O\n0.750475 0.499494 0.826750 O\n0.792340 0.106131 0.115798 O\n0.989222 0.135307 0.780220 O\n0.541878 0.305094 0.021282 O\n0.862566 0.061063 0.948735 O\n0.177581 0.009814 0.627955 O\n0.286418 0.023304 0.388733 O\n0.411994 0.071257 0.209523 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7339554559186805,
"density_atomic": 0.07922879034423089,
"volume": 1009.733957219571,
"volume_molar": 7.600950025660095,
"formula_full": "Li12 Mn8 P12 O48",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -599.38837836,
"energy_per_atom": -7.492354729500001,
"energy_above_hull": null,
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"energy_uncorrected": -553.06837836,
"band_gap": 1.3973,
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"updated_at": "2021-11-28T01:40:04.316000Z",
"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:45:08.979573Z",
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{
"id": "mp-1206053",
"created_at": "2022-09-04T14:43:59.496103Z",
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{
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{
"id": "mp-768859",
"created_at": "2022-09-04T14:48:30.628836Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.442349 0.000000 0.000000\n0.000000 8.513575 0.000000\n0.000000 0.686564 10.067658\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.750000 0.902985 0.617136 Li\n0.979902 0.752294 0.880742 Li\n0.520098 0.752294 0.880742 Li\n0.979306 0.738323 0.364042 Li\n0.520694 0.738323 0.364042 Li\n0.479306 0.261677 0.635958 Li\n0.020694 0.261677 0.635958 Li\n0.479902 0.247706 0.119258 Li\n0.020098 0.247706 0.119258 Li\n0.250000 0.097015 0.382864 Li\n0.250000 0.661345 0.607366 Mn\n0.250000 0.658810 0.101377 Mn\n0.750000 0.341190 0.898623 Mn\n0.750000 0.338655 0.392634 Mn\n0.750000 0.585746 0.638877 P\n0.750000 0.581611 0.136748 P\n0.250000 0.418389 0.863252 P\n0.250000 0.414254 0.361123 P\n0.250000 0.964187 0.639448 C\n0.250000 0.953517 0.146293 C\n0.750000 0.046483 0.853707 C\n0.750000 0.035813 0.360552 C\n0.250000 0.924090 0.516846 O\n0.750000 0.903851 0.814836 O\n0.250000 0.919830 0.025545 O\n0.250000 0.848010 0.732769 O\n0.750000 0.892829 0.331776 O\n0.250000 0.834988 0.240120 O\n0.936276 0.688036 0.585571 O\n0.563724 0.688036 0.585571 O\n0.940108 0.673580 0.079287 O\n0.559892 0.673580 0.079287 O\n0.250000 0.591464 0.905190 O\n0.750000 0.570216 0.792966 O\n0.250000 0.580661 0.413689 O\n0.750000 0.572777 0.291862 O\n0.250000 0.427223 0.708138 O\n0.750000 0.419339 0.586311 O\n0.250000 0.429784 0.207034 O\n0.750000 0.408536 0.094810 O\n0.059892 0.326420 0.920713 O\n0.440108 0.326420 0.920713 O\n0.436276 0.311964 0.414429 O\n0.063724 0.311964 0.414429 O\n0.750000 0.165012 0.759880 O\n0.250000 0.107171 0.668224 O\n0.750000 0.151990 0.267231 O\n0.750000 0.080170 0.974455 O\n0.250000 0.096149 0.185164 O\n0.750000 0.075910 0.483154 O\n",
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"formula_full": "Li10 Mn4 P4 C4 O28",
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{
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]
}