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{
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{
"id": "mp-697263",
"created_at": "2022-09-04T14:44:08.420130Z",
"structure_string": "Li2 As2 H4 O2 F12\n1.0\n-3.151651 3.791881 5.366673\n3.151651 -3.791881 5.366673\n3.151651 3.791881 -5.366673\nLi As H O F\n2 2 4 2 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.677516 0.190952 0.513436 H\n0.322484 0.809048 0.486564 H\n0.177516 0.664080 0.486564 H\n0.822484 0.335920 0.513436 H\n0.750000 0.168523 0.418523 O\n0.250000 0.831477 0.581477 O\n0.532943 0.258115 0.725172 F\n0.467057 0.741885 0.274828 F\n0.032943 0.307770 0.274828 F\n0.967057 0.692230 0.725172 F\n0.949703 0.076816 0.796177 F\n0.719361 0.923184 0.872887 F\n0.449703 0.653526 0.872887 F\n0.219361 0.346474 0.796177 F\n0.050297 0.923184 0.203823 F\n0.280639 0.076816 0.127113 F\n0.550297 0.346474 0.127113 F\n0.780639 0.653526 0.203823 F\n",
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"elements": [
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{
"id": "mp-555884",
"created_at": "2022-09-04T14:44:04.353437Z",
"structure_string": "Er4 Cu4 Te8 Cl4 O24\n1.0\n14.956528 0.000000 0.000000\n0.000000 5.418769 0.000000\n0.000000 1.561106 9.149368\nEr Cu Te Cl O\n4 4 8 4 24\ndirect\n0.413440 0.745653 0.025665 Er\n0.913440 0.254347 0.474335 Er\n0.586560 0.254347 0.974335 Er\n0.086560 0.745653 0.525665 Er\n0.775546 0.272322 0.174050 Cu\n0.275546 0.727678 0.325950 Cu\n0.724454 0.272322 0.674050 Cu\n0.224454 0.727678 0.825950 Cu\n0.348000 0.254746 0.781176 Te\n0.652000 0.745254 0.218824 Te\n0.587239 0.780058 0.705570 Te\n0.152000 0.254746 0.281176 Te\n0.087239 0.219942 0.794430 Te\n0.848000 0.745254 0.718824 Te\n0.412761 0.219942 0.294430 Te\n0.912761 0.780058 0.205570 Te\n0.895611 0.269912 0.944570 Cl\n0.104389 0.730088 0.055430 Cl\n0.604389 0.269912 0.444570 Cl\n0.395611 0.730088 0.555430 Cl\n0.017548 0.372998 0.633590 O\n0.639088 0.038787 0.795529 O\n0.482452 0.372998 0.133590 O\n0.517548 0.627002 0.866410 O\n0.678145 0.532137 0.773877 O\n0.787969 0.016277 0.594214 O\n0.674633 0.498053 0.098589 O\n0.825367 0.498053 0.598589 O\n0.860912 0.038787 0.295529 O\n0.325367 0.501947 0.901411 O\n0.712031 0.016277 0.094214 O\n0.287969 0.983723 0.905786 O\n0.321855 0.467863 0.226123 O\n0.178145 0.467863 0.726123 O\n0.360912 0.961213 0.204471 O\n0.956193 0.878041 0.626197 O\n0.139088 0.961213 0.704471 O\n0.456193 0.121959 0.873803 O\n0.821855 0.532137 0.273877 O\n0.543807 0.878041 0.126197 O\n0.212031 0.983723 0.405786 O\n0.982452 0.627002 0.366410 O\n0.043807 0.121959 0.373803 O\n0.174633 0.501947 0.401411 O\n",
"nsites": 44,
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"elements": [
"Er",
"Cu",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-Er-O-Te",
"density": 5.53084460597223,
"density_atomic": 0.05933762432561508,
"volume": 741.5194069541797,
"volume_molar": 10.148941465794984,
"formula_full": "Er4 Cu4 Te8 Cl4 O24",
"formula_reduced": "ErCuTe2ClO6",
"formula_anonymous": "ABCD2E6",
"energy": -274.02690485,
"energy_per_atom": -6.227884201136363,
"energy_above_hull": null,
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"energy_uncorrected": -255.08290485,
"band_gap": 0.3927,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.044000Z",
"spacegroup": 14
},
{
"id": "mp-662583",
"created_at": "2022-09-04T14:44:16.924864Z",
"structure_string": "Ca6 Ce6 C12 O36 F6\n1.0\n3.618052 6.280161 0.000000\n-3.618052 6.280161 0.000000\n0.000000 4.199866 18.390416\nCa Ce C O F\n6 6 12 36 6\ndirect\n0.841977 0.344089 0.000166 Ca\n0.655911 0.158023 0.499834 Ca\n0.158023 0.655911 0.999834 Ca\n0.500000 0.000000 0.000000 Ca\n0.344089 0.841977 0.500166 Ca\n0.000000 0.500000 0.500000 Ca\n0.925832 0.413859 0.750331 Ce\n0.413859 0.925832 0.250331 Ce\n0.586141 0.074168 0.749669 Ce\n0.242022 0.757978 0.750000 Ce\n0.757978 0.242022 0.250000 Ce\n0.074168 0.586141 0.249669 Ce\n0.919534 0.129928 0.614555 C\n0.748577 0.667637 0.118294 C\n0.332363 0.251423 0.381706 C\n0.129928 0.919534 0.114555 C\n0.700289 0.498102 0.386259 C\n0.251423 0.332363 0.881706 C\n0.080466 0.870072 0.385445 C\n0.870072 0.080466 0.885445 C\n0.498102 0.700289 0.886259 C\n0.501898 0.299711 0.113741 C\n0.667637 0.748577 0.618294 C\n0.299711 0.501898 0.613741 C\n0.173185 0.449612 0.822671 O\n0.736517 0.132343 0.620169 O\n0.616090 0.848192 0.554341 O\n0.550388 0.826815 0.677329 O\n0.565508 0.843044 0.122229 O\n0.314025 0.459414 0.547995 O\n0.015358 0.147906 0.549729 O\n0.449612 0.173185 0.322671 O\n0.622113 0.717635 0.829306 O\n0.848192 0.616090 0.054341 O\n0.717635 0.622113 0.329306 O\n0.867657 0.263483 0.879831 O\n0.459414 0.314025 0.047995 O\n0.888954 0.999628 0.826994 O\n0.303894 0.674103 0.620930 O\n0.383910 0.151808 0.445659 O\n0.999628 0.888954 0.326994 O\n0.151808 0.383910 0.945659 O\n0.984642 0.852094 0.450271 O\n0.263483 0.867657 0.379831 O\n0.434492 0.156956 0.877771 O\n0.696106 0.325897 0.379070 O\n0.540586 0.685975 0.952005 O\n0.000372 0.111046 0.673006 O\n0.377887 0.282365 0.170694 O\n0.147906 0.015358 0.049729 O\n0.282365 0.377887 0.670694 O\n0.843044 0.565508 0.622229 O\n0.674103 0.303894 0.120930 O\n0.685975 0.540586 0.452005 O\n0.156956 0.434492 0.377771 O\n0.826815 0.550388 0.177329 O\n0.852094 0.984642 0.950271 O\n0.325897 0.696106 0.879070 O\n0.132343 0.736517 0.120169 O\n0.111046 0.000372 0.173006 O\n0.756258 0.925988 0.226104 F\n0.243742 0.074012 0.773896 F\n0.925988 0.756258 0.726104 F\n0.074012 0.243742 0.273896 F\n0.414814 0.585186 0.250000 F\n0.585186 0.414814 0.750000 F\n",
"nsites": 66,
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"elements": [
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"Ce",
"C",
"O",
"F"
],
"chemical_system": "C-Ca-Ce-F-O",
"density": 3.805484711785132,
"density_atomic": 0.0789726669443427,
"volume": 835.7321913227852,
"volume_molar": 7.6256013542561565,
"formula_full": "Ca6 Ce6 C12 O36 F6",
"formula_reduced": "CaCeC2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -534.91512711,
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"updated_at": "2021-11-28T01:36:37.671000Z",
"spacegroup": 15
},
{
"id": "mp-684730",
"created_at": "2022-09-04T14:45:43.070661Z",
"structure_string": "Eu2 Ti4 Cd2 O12 F2\n1.0\n-3.598408 3.697234 5.128336\n3.598408 -3.697234 5.128336\n3.598408 3.697234 -5.128336\nEu Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.579164 0.829164 0.750000 O\n0.175291 0.420333 0.347132 O\n0.573201 0.420333 0.745042 O\n0.175291 0.828159 0.754958 O\n0.174762 0.424762 0.750000 O\n0.573201 0.828159 0.152868 O\n0.825238 0.575238 0.250000 O\n0.426799 0.171841 0.847132 O\n0.426799 0.579667 0.254958 O\n0.824709 0.171841 0.245042 O\n0.824709 0.579667 0.652868 O\n0.420836 0.170836 0.250000 O\n0.120410 0.870410 0.250000 F\n0.879590 0.129590 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Ti",
"Cd",
"O",
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],
"chemical_system": "Cd-Eu-F-O-Ti",
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"volume": 272.9127369342239,
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"formula_full": "Eu2 Ti4 Cd2 O12 F2",
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"spacegroup": 74
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{
"id": "mp-760057",
"created_at": "2022-09-04T14:45:37.171068Z",
"structure_string": "Na8 Li4 V4 P4 O24\n1.0\n12.592344 0.000000 0.000000\n0.000000 5.971186 0.000000\n0.000000 3.221876 7.448783\nNa Li V P O\n8 4 4 4 24\ndirect\n0.907594 0.705377 0.431827 Na\n0.407594 0.294623 0.068173 Na\n0.663751 0.643664 0.547003 Na\n0.163751 0.356336 0.952997 Na\n0.836249 0.643664 0.047003 Na\n0.336249 0.356336 0.452997 Na\n0.592406 0.705377 0.931827 Na\n0.092406 0.294623 0.568173 Na\n0.476129 0.799847 0.249123 Li\n0.976129 0.200153 0.250877 Li\n0.023871 0.799847 0.749123 Li\n0.523871 0.200153 0.750877 Li\n0.215579 0.913564 0.395980 V\n0.715579 0.086436 0.104020 V\n0.284421 0.913564 0.895980 V\n0.784421 0.086436 0.604020 V\n0.903735 0.275815 0.817953 P\n0.596265 0.275815 0.317953 P\n0.403735 0.724185 0.682047 P\n0.096265 0.724185 0.182047 P\n0.763185 0.807635 0.248381 O\n0.622690 0.082509 0.946909 O\n0.064480 0.978386 0.175683 O\n0.816423 0.372064 0.665421 O\n0.564480 0.021614 0.324317 O\n0.852698 0.261897 0.997395 O\n0.996319 0.460016 0.766425 O\n0.263185 0.192365 0.251619 O\n0.877310 0.082509 0.446909 O\n0.496319 0.539984 0.733575 O\n0.352698 0.738103 0.502605 O\n0.683577 0.372064 0.165421 O\n0.316423 0.627936 0.834579 O\n0.647302 0.261897 0.497395 O\n0.503681 0.460016 0.266425 O\n0.122690 0.917491 0.553091 O\n0.736815 0.807635 0.748381 O\n0.003681 0.539984 0.233575 O\n0.147302 0.738103 0.002605 O\n0.435520 0.978386 0.675683 O\n0.183577 0.627936 0.334579 O\n0.935520 0.021614 0.824317 O\n0.377310 0.917491 0.053091 O\n0.236815 0.192365 0.751619 O\n",
"nsites": 44,
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"formula_full": "Na8 Li4 V4 P4 O24",
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{
"id": "mp-1208201",
"created_at": "2022-09-04T14:43:20.598806Z",
"structure_string": "Tl4 Sb4 As8 Pb4 S24\n1.0\n24.680925 0.000000 0.000000\n0.000000 6.076820 0.000000\n0.000000 3.431212 7.819503\nTl Sb As Pb S\n4 4 8 4 24\ndirect\n0.937956 0.765084 0.098250 Tl\n0.062044 0.234916 0.901750 Tl\n0.437956 0.234916 0.401750 Tl\n0.562044 0.765084 0.598250 Tl\n0.570821 0.952706 0.037480 Sb\n0.429179 0.047294 0.962520 Sb\n0.070821 0.047294 0.462520 Sb\n0.929179 0.952706 0.537480 Sb\n0.653551 0.341642 0.188865 As\n0.346449 0.658358 0.811135 As\n0.153551 0.658358 0.311135 As\n0.846449 0.341642 0.688865 As\n0.834730 0.345145 0.095504 As\n0.165270 0.654855 0.904496 As\n0.334730 0.654855 0.404496 As\n0.665270 0.345145 0.595504 As\n0.745695 0.864022 0.056581 Pb\n0.254305 0.135978 0.943419 Pb\n0.245695 0.135978 0.443419 Pb\n0.754305 0.864022 0.556581 Pb\n0.487748 0.884003 0.227500 S\n0.512252 0.115997 0.772500 S\n0.987748 0.115997 0.272500 S\n0.012252 0.884003 0.727500 S\n0.664239 0.939203 0.288574 S\n0.335761 0.060797 0.711426 S\n0.164239 0.060797 0.211426 S\n0.835761 0.939203 0.788574 S\n0.835402 0.950659 0.272247 S\n0.164598 0.049341 0.727753 S\n0.335402 0.049341 0.227753 S\n0.664598 0.950659 0.772247 S\n0.741212 0.367242 0.439650 S\n0.258788 0.632758 0.560350 S\n0.241212 0.632758 0.060350 S\n0.758788 0.367242 0.939650 S\n0.414719 0.621358 0.007297 S\n0.585281 0.378642 0.992703 S\n0.914719 0.378642 0.492703 S\n0.085281 0.621358 0.507297 S\n0.596474 0.350207 0.402847 S\n0.403526 0.649793 0.597153 S\n0.096474 0.649793 0.097153 S\n0.903526 0.350207 0.902847 S\n",
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],
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"formula_full": "Tl4 Sb4 As8 Pb4 S24",
"formula_reduced": "TlSbAs2PbS6",
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"energy": -201.86862375,
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{
"id": "mp-1236061",
"created_at": "2022-09-04T14:47:57.818273Z",
"structure_string": "Li1 La2 Ti1 Cr1 O6\n1.0\n3.233762 1.507744 5.496429\n-2.696865 1.612923 5.147545\n0.356260 -3.243822 5.361054\nLi La Ti Cr O\n1 2 1 1 6\ndirect\n0.099415 0.228221 0.075994 Li\n0.329555 0.285515 0.298129 La\n0.770313 0.799272 0.776636 La\n0.980851 0.952537 0.003078 Ti\n0.504885 0.486890 0.514267 Cr\n0.634462 0.837940 0.229383 O\n0.906277 0.173281 0.666607 O\n0.203913 0.584526 0.895956 O\n0.098021 0.780162 0.299882 O\n0.737408 0.349106 0.142392 O\n0.353946 0.141599 0.728628 O\n",
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],
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"formula_full": "Li1 La2 Ti1 Cr1 O6",
"formula_reduced": "LiLa2TiCrO6",
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"energy": -92.01085017999998,
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{
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{
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