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{
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{
"id": "mp-758282",
"created_at": "2022-09-04T14:48:25.849285Z",
"structure_string": "Li4 Cr3 C6 O18\n1.0\n4.708741 0.000000 0.000000\n-2.336554 5.598861 0.000000\n-0.007611 -2.397963 11.840120\nLi Cr C O\n4 3 6 18\ndirect\n0.242530 0.498246 0.928640 Li\n0.399280 0.807002 0.387494 Li\n0.600720 0.192998 0.612506 Li\n0.757470 0.501754 0.071360 Li\n0.335134 0.672002 0.668195 Cr\n0.664866 0.327998 0.331805 Cr\n0.000000 0.000000 0.000000 Cr\n0.119626 0.245360 0.470338 C\n0.456001 0.903598 0.137220 C\n0.218261 0.428990 0.198901 C\n0.781739 0.571010 0.801099 C\n0.543999 0.096402 0.862780 C\n0.880374 0.754640 0.529662 C\n0.722018 0.894709 0.127136 O\n0.613137 0.774964 0.537710 O\n0.399811 0.498912 0.291771 O\n0.311798 0.375023 0.102968 O\n0.056640 0.347647 0.565826 O\n0.391394 0.008961 0.233302 O\n0.915149 0.154476 0.385668 O\n0.240917 0.800291 0.054043 O\n0.060221 0.573385 0.793519 O\n0.939779 0.426615 0.206481 O\n0.759083 0.199709 0.945957 O\n0.084851 0.845524 0.614332 O\n0.608606 0.991039 0.766698 O\n0.943360 0.652353 0.434174 O\n0.688202 0.624977 0.897032 O\n0.600189 0.501088 0.708229 O\n0.386863 0.225036 0.462290 O\n0.277982 0.105291 0.872864 O\n",
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"formula_full": "Li4 Cr3 C6 O18",
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},
{
"id": "mp-1190558",
"created_at": "2022-09-04T14:48:21.580912Z",
"structure_string": "Mn2 Ni1 O14\n1.0\n-0.048076 -0.027757 -5.208384\n-3.756658 -6.706949 -0.072877\n-3.930059 6.807062 0.000000\nMn Ni O\n2 1 14\ndirect\n0.496844 0.666253 0.333126 Mn\n0.004646 0.331912 0.665956 Mn\n0.737488 0.000196 0.000098 Ni\n0.185028 0.668384 0.334192 O\n0.588816 0.901478 0.450739 O\n0.602010 0.552222 0.443563 O\n0.602010 0.552222 0.108660 O\n0.692195 0.334357 0.667179 O\n0.110186 0.100257 0.550129 O\n0.102618 0.449108 0.557261 O\n0.102618 0.449108 0.891847 O\n0.995516 0.186192 0.093096 O\n0.970702 0.927108 0.125173 O\n0.970702 0.927108 0.801935 O\n0.483217 0.810485 0.905243 O\n0.506752 0.071804 0.873505 O\n0.506752 0.071804 0.198298 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 2.410359568014147,
"density_atomic": 0.0628600043623208,
"volume": 270.4422338568918,
"volume_molar": 9.580242351382589,
"formula_full": "Mn2 Ni1 O14",
"formula_reduced": "Mn2NiO14",
"formula_anonymous": "AB2C14",
"energy": -94.4851293,
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"updated_at": "2021-11-28T01:38:59.722000Z",
"spacegroup": 8
},
{
"id": "mp-1180705",
"created_at": "2022-09-04T14:42:41.134918Z",
"structure_string": "Mn2 Ni2 O6\n1.0\n4.584406 1.986322 11.101052\n-1.328383 1.011476 5.473281\n-3.913261 -3.397461 -3.240585\nMn Ni O\n2 2 6\ndirect\n0.665749 0.652685 0.819910 Mn\n0.334251 0.347315 0.180090 Mn\n0.009119 0.230827 0.747941 Ni\n0.990881 0.769173 0.252059 Ni\n0.855768 0.817189 0.735159 O\n0.488722 0.218549 0.689896 O\n0.151036 0.685222 0.773831 O\n0.144232 0.182811 0.264841 O\n0.511278 0.781451 0.310104 O\n0.848964 0.314778 0.226169 O\n",
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"elements": [
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],
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"density_atomic": 0.08836458400369773,
"volume": 113.16751063504736,
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"formula_full": "Mn2 Ni2 O6",
"formula_reduced": "MnNiO3",
"formula_anonymous": "ABC3",
"energy": -73.2301664,
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"updated_at": "2021-11-28T01:35:54.182000Z",
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{
"id": "mp-1046565",
"created_at": "2022-09-04T14:42:44.906954Z",
"structure_string": "Sr4 Y2 Ga2 Co4 O14\n1.0\n-5.526570 0.000000 0.000000\n-0.009940 -5.681219 0.000000\n2.752773 2.821792 11.321783\nSr Y Ga Co O\n4 2 2 4 14\ndirect\n0.841411 0.821182 0.697461 Sr\n0.144026 0.170470 0.300446 Sr\n0.340129 0.368668 0.698240 Sr\n0.641305 0.622432 0.300475 Sr\n0.501022 0.496672 0.000265 Y\n0.999466 0.997354 0.000936 Y\n0.707665 0.170199 0.496621 Ga\n0.207619 0.820988 0.499506 Ga\n0.578002 0.070988 0.158554 Co\n0.927635 0.422075 0.855859 Co\n0.075809 0.577416 0.154284 Co\n0.418426 0.921608 0.841206 Co\n0.680026 0.673227 0.872931 O\n0.363960 0.120736 0.499289 O\n0.179321 0.693942 0.876008 O\n0.203027 0.621756 0.352651 O\n0.821682 0.817863 0.127275 O\n0.324188 0.804076 0.131109 O\n0.862395 0.868950 0.497981 O\n0.304640 0.299524 0.124225 O\n0.805806 0.318648 0.125612 O\n0.697272 0.216996 0.347868 O\n0.853993 0.374269 0.640348 O\n0.346986 0.775555 0.649316 O\n0.693014 0.172717 0.871015 O\n0.191034 0.189274 0.869061 O\n",
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],
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"density": 5.266705190174185,
"density_atomic": 0.07314107097933764,
"volume": 355.4774308315092,
"volume_molar": 8.233596636425048,
"formula_full": "Sr4 Y2 Ga2 Co4 O14",
"formula_reduced": "Sr2YGaCo2O7",
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"energy": -189.03463308,
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"updated_at": "2021-11-28T01:36:09.226000Z",
"spacegroup": 1
},
{
"id": "mp-753184",
"created_at": "2022-09-04T14:42:55.647523Z",
"structure_string": "Al2 Co4 O8\n1.0\n-2.924327 2.957816 4.060827\n2.924327 -2.957816 4.060827\n2.924327 2.957816 -4.060827\nAl Co O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Co\n0.121728 0.371728 0.750000 Co\n0.000000 0.000000 0.000000 Co\n0.878272 0.628272 0.250000 Co\n0.293233 0.761529 0.531704 O\n0.729825 0.761529 0.968296 O\n0.731768 0.216107 0.984339 O\n0.731768 0.747429 0.515661 O\n0.268232 0.252571 0.484339 O\n0.268232 0.783893 0.015661 O\n0.706767 0.238471 0.468296 O\n0.270175 0.238471 0.031704 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.93665420225234,
"density_atomic": 0.09964521955189239,
"volume": 140.49846106976761,
"volume_molar": 6.043582208039434,
"formula_full": "Al2 Co4 O8",
"formula_reduced": "Al(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -104.3892401,
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"spacegroup": 74
},
{
"id": "mp-850979",
"created_at": "2022-09-04T14:46:13.854609Z",
"structure_string": "V6 O8 F4\n1.0\n3.212100 3.459301 0.000000\n-3.212100 3.459301 0.000000\n0.000000 0.018091 9.141213\nV O F\n6 8 4\ndirect\n0.003233 0.003233 0.673283 V\n0.000000 0.000000 0.000000 V\n0.996767 0.996767 0.326717 V\n0.455918 0.455918 0.834483 V\n0.500000 0.500000 0.500000 V\n0.544082 0.544082 0.165517 V\n0.803269 0.803269 0.163690 O\n0.691879 0.299195 0.669751 O\n0.692099 0.307901 0.000000 O\n0.700805 0.308121 0.330249 O\n0.299195 0.691879 0.669751 O\n0.307901 0.692099 0.000000 O\n0.308121 0.700805 0.330249 O\n0.196731 0.196731 0.836310 O\n0.798389 0.798389 0.835342 F\n0.805925 0.805925 0.501320 F\n0.194075 0.194075 0.498680 F\n0.201611 0.201611 0.164658 F\n",
"nsites": 18,
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"elements": [
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"O",
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],
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"formula_full": "V6 O8 F4",
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"spacegroup": 12
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{
"id": "mp-1205136",
"created_at": "2022-09-04T14:46:13.794194Z",
"structure_string": "Mn2 H60 C12 Se8 N12\n1.0\n6.143664 6.274576 0.000000\n-6.143664 6.274576 0.000000\n0.000000 3.944304 13.782452\nMn H C Se N\n2 60 12 8 12\ndirect\n0.334712 0.665288 0.750000 Mn\n0.665288 0.334712 0.250000 Mn\n0.482694 0.387933 0.825414 H\n0.612067 0.517306 0.674586 H\n0.517306 0.612067 0.174586 H\n0.387933 0.482694 0.325414 H\n0.425943 0.482569 0.911363 H\n0.517431 0.574057 0.588637 H\n0.574057 0.517431 0.088637 H\n0.482569 0.425943 0.411363 H\n0.150394 0.371214 0.915889 H\n0.628786 0.849606 0.584111 H\n0.849606 0.628786 0.084111 H\n0.371214 0.150394 0.415889 H\n0.286361 0.253844 0.973435 H\n0.746156 0.713639 0.526565 H\n0.713639 0.746156 0.026565 H\n0.253844 0.286361 0.473435 H\n0.265181 0.237934 0.854641 H\n0.762066 0.734819 0.645359 H\n0.734819 0.762066 0.145359 H\n0.237934 0.265181 0.354641 H\n0.090079 0.467764 0.743188 H\n0.532236 0.909921 0.756812 H\n0.909921 0.532236 0.256812 H\n0.467764 0.090079 0.243188 H\n0.258120 0.395992 0.698851 H\n0.604008 0.741880 0.801149 H\n0.741880 0.604008 0.301149 H\n0.395992 0.258120 0.198851 H\n0.091781 0.433874 0.580590 H\n0.566126 0.908219 0.919410 H\n0.908219 0.566126 0.419410 H\n0.433874 0.091781 0.080590 H\n0.262435 0.555038 0.540156 H\n0.444962 0.737565 0.959844 H\n0.737565 0.444962 0.459844 H\n0.555038 0.262435 0.040156 H\n0.082820 0.633131 0.588243 H\n0.366869 0.917180 0.911757 H\n0.917180 0.366869 0.411757 H\n0.633131 0.082820 0.088243 H\n0.047000 0.619559 0.878291 H\n0.380441 0.953000 0.621709 H\n0.953000 0.380441 0.121709 H\n0.619559 0.047000 0.378291 H\n0.175880 0.660993 0.938485 H\n0.339007 0.824120 0.561515 H\n0.824120 0.339007 0.061515 H\n0.660993 0.175880 0.438485 H\n0.154510 0.945147 0.846841 H\n0.054853 0.845490 0.653159 H\n0.845490 0.054853 0.153159 H\n0.945147 0.154510 0.346841 H\n0.978062 0.869820 0.830650 H\n0.130180 0.021938 0.669350 H\n0.021938 0.130180 0.169350 H\n0.869820 0.978062 0.330650 H\n0.009871 0.865919 0.949912 H\n0.134081 0.990129 0.550088 H\n0.990129 0.134081 0.050088 H\n0.865919 0.009871 0.449912 H\n0.155449 0.529949 0.595560 C\n0.470051 0.844551 0.904440 C\n0.844551 0.470051 0.404440 C\n0.529949 0.155449 0.095560 C\n0.065843 0.852609 0.876401 C\n0.147391 0.934157 0.623599 C\n0.934157 0.147391 0.123599 C\n0.852609 0.065843 0.376401 C\n0.265676 0.319713 0.903492 C\n0.680287 0.734324 0.596508 C\n0.734324 0.680287 0.096508 C\n0.319713 0.265676 0.403492 C\n0.801720 0.485373 0.860611 Se\n0.514627 0.198280 0.639389 Se\n0.198280 0.514627 0.139389 Se\n0.485373 0.801720 0.360611 Se\n0.789815 0.228556 0.830608 Se\n0.771444 0.210185 0.669392 Se\n0.210185 0.771444 0.169392 Se\n0.228556 0.789815 0.330608 Se\n0.192399 0.494801 0.693584 N\n0.505199 0.807601 0.806416 N\n0.807601 0.505199 0.306416 N\n0.494801 0.192399 0.193584 N\n0.135244 0.697847 0.875267 N\n0.302153 0.864756 0.624733 N\n0.864756 0.302153 0.124733 N\n0.697847 0.135244 0.375267 N\n0.387335 0.440376 0.858196 N\n0.559624 0.612665 0.641804 N\n0.612665 0.559624 0.141804 N\n0.440376 0.387335 0.358196 N\n",
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],
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"volume": 1062.5963608192583,
"volume_molar": 6.807558357358854,
"formula_full": "Mn2 H60 C12 Se8 N12",
"formula_reduced": "MnH30C6(Se2N3)2",
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"energy": -487.58789466,
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{
"id": "mp-1044279",
"created_at": "2022-09-04T14:47:54.911743Z",
"structure_string": "Ti2 Zn2 Fe2 P6 O24\n1.0\n7.388981 -4.309158 0.000000\n7.388981 4.309158 0.000000\n4.875936 0.000000 7.027882\nTi Zn Fe P O\n2 2 2 6 24\ndirect\n0.144665 0.144665 0.144665 Ti\n0.644665 0.644665 0.644665 Ti\n0.997551 0.997551 0.997551 Zn\n0.497551 0.497551 0.497551 Zn\n0.355203 0.355203 0.355203 Fe\n0.855203 0.855203 0.855203 Fe\n0.455280 0.045582 0.751936 P\n0.751936 0.455280 0.045582 P\n0.045582 0.751936 0.455280 P\n0.955280 0.251936 0.545582 P\n0.251936 0.545582 0.955280 P\n0.545582 0.955280 0.251936 P\n0.503799 0.110036 0.319036 O\n0.110036 0.319036 0.503799 O\n0.258323 0.055032 0.914406 O\n0.319036 0.503799 0.110036 O\n0.610036 0.003799 0.819036 O\n0.438267 0.240245 0.589800 O\n0.914406 0.258323 0.055032 O\n0.589800 0.438267 0.240245 O\n0.002526 0.188146 0.380167 O\n0.240245 0.589800 0.438267 O\n0.938267 0.089800 0.740245 O\n0.188146 0.380167 0.002526 O\n0.819036 0.610036 0.003799 O\n0.055032 0.914406 0.258323 O\n0.758323 0.414406 0.555032 O\n0.003799 0.819036 0.610036 O\n0.414406 0.555032 0.758323 O\n0.089800 0.740245 0.938267 O\n0.555032 0.758323 0.414406 O\n0.380167 0.002526 0.188146 O\n0.688146 0.502526 0.880167 O\n0.740245 0.938267 0.089800 O\n0.880167 0.688146 0.502526 O\n0.502526 0.880167 0.688146 O\n",
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{
"id": "mp-768682",
"created_at": "2022-09-04T14:40:00.914531Z",
"structure_string": "Rb10 Fe2 O8\n1.0\n7.161028 0.000000 0.000000\n0.000000 7.375272 0.000000\n0.000000 0.000000 8.763872\nRb Fe O\n10 2 8\ndirect\n0.922083 0.061108 0.311274 Rb\n0.922083 0.061108 0.688726 Rb\n0.746295 0.624154 0.701882 Rb\n0.746295 0.624154 0.298118 Rb\n0.751807 0.310854 0.000000 Rb\n0.422083 0.938892 0.811274 Rb\n0.422083 0.938892 0.188726 Rb\n0.246295 0.375846 0.798118 Rb\n0.246295 0.375846 0.201882 Rb\n0.251807 0.689146 0.500000 Rb\n0.002388 0.820605 0.000000 Fe\n0.502388 0.179395 0.500000 Fe\n0.733682 0.784832 0.000000 O\n0.572667 0.919147 0.500000 O\n0.597369 0.279577 0.308067 O\n0.597369 0.279577 0.691933 O\n0.233682 0.215168 0.500000 O\n0.072667 0.080853 0.000000 O\n0.097369 0.720423 0.808067 O\n0.097369 0.720423 0.191933 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.926098025100006,
"density_atomic": 0.04320963086639051,
"volume": 462.8597745220842,
"volume_molar": 13.937033571569264,
"formula_full": "Rb10 Fe2 O8",
"formula_reduced": "Rb5FeO4",
"formula_anonymous": "AB4C5",
"energy": -95.14791896999998,
"energy_per_atom": -4.757395948499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.13991897,
"band_gap": 1.5655,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.998588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.331000Z",
"spacegroup": 31
},
{
"id": "mp-1233173",
"created_at": "2022-09-04T14:42:14.584008Z",
"structure_string": "Ca1 Mn2 P2 H4 O10\n1.0\n5.299755 -0.766949 -1.949633\n-1.315702 5.137347 -1.041060\n-0.592707 0.596198 8.655772\nCa Mn P H O\n1 2 2 4 10\ndirect\n0.028660 0.754982 0.128114 Ca\n0.955686 0.540910 0.554957 Mn\n0.512583 0.992914 0.978432 Mn\n0.434835 0.484447 0.197254 P\n0.566948 0.463687 0.756198 P\n0.875618 0.024858 0.327124 H\n0.068871 0.281385 0.281461 H\n0.134161 0.099443 0.705597 H\n0.941582 0.901060 0.775762 H\n0.354706 0.637444 0.053401 O\n0.281421 0.533122 0.303966 O\n0.669112 0.348344 0.917634 O\n0.664601 0.377134 0.627449 O\n0.759056 0.611235 0.313301 O\n0.343348 0.178789 0.124583 O\n0.242263 0.365087 0.661141 O\n0.695288 0.776568 0.837646 O\n0.091793 0.920974 0.738976 O\n0.904467 0.095117 0.234860 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-P",
"density": 2.7701910431118284,
"density_atomic": 0.08431605398069246,
"volume": 225.34261392677143,
"volume_molar": 7.142341791017652,
"formula_full": "Ca1 Mn2 P2 H4 O10",
"formula_reduced": "CaMn2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -137.46712592,
"energy_per_atom": -7.235111890526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.26112591999998,
"band_gap": 3.3107000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9985909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.968000Z",
"spacegroup": 1
},
{
"id": "mp-1220431",
"created_at": "2022-09-04T14:47:58.914857Z",
"structure_string": "Nd4 Fe2 Sb2 O14\n1.0\n-3.714239 3.749728 5.271339\n3.714239 -3.749728 5.271339\n3.714239 3.749728 -5.271339\nNd Fe Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.123833 0.873833 0.250000 O\n0.876167 0.126167 0.750000 O\n0.416606 0.166606 0.250000 O\n0.827076 0.577076 0.250000 O\n0.415312 0.575181 0.239991 O\n0.835189 0.175321 0.260009 O\n0.415312 0.175321 0.840131 O\n0.835189 0.575181 0.659869 O\n0.583394 0.833394 0.750000 O\n0.172924 0.422924 0.750000 O\n0.584688 0.424819 0.760009 O\n0.164811 0.824679 0.739991 O\n0.584688 0.824679 0.159869 O\n0.164811 0.424819 0.340131 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Nd-O-Sb",
"density": 6.537626327761904,
"density_atomic": 0.07491557742953397,
"volume": 293.6638914742842,
"volume_molar": 8.03856950267047,
"formula_full": "Nd4 Fe2 Sb2 O14",
"formula_reduced": "Nd2FeSbO7",
"formula_anonymous": "ABC2D7",
"energy": -175.34640715999998,
"energy_per_atom": -7.970291234545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.21640716,
"band_gap": 1.4356999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9985957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.480000Z",
"spacegroup": 74
},
{
"id": "mp-1192218",
"created_at": "2022-09-04T14:39:32.171143Z",
"structure_string": "Pr3 Mn2 Sb3 O14\n1.0\n6.356278 -3.807231 0.000000\n6.356278 3.807231 0.000000\n4.075854 0.000000 6.187462\nPr Mn Sb O\n3 2 3 14\ndirect\n0.500000 0.500000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.615186 0.615186 0.615186 O\n0.384814 0.384814 0.384814 O\n0.319578 0.920211 0.319578 O\n0.319578 0.319578 0.920211 O\n0.920211 0.319578 0.319578 O\n0.680422 0.079789 0.680422 O\n0.680422 0.680422 0.079789 O\n0.079789 0.680422 0.680422 O\n0.909358 0.353578 0.909358 O\n0.909358 0.909358 0.353578 O\n0.353578 0.909358 0.909358 O\n0.090642 0.646422 0.090642 O\n0.090642 0.090642 0.646422 O\n0.646422 0.090642 0.090642 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-O-Pr-Sb",
"density": 6.22067093120797,
"density_atomic": 0.07346289333421314,
"volume": 299.47091656073064,
"volume_molar": 8.197527332067887,
"formula_full": "Pr3 Mn2 Sb3 O14",
"formula_reduced": "Pr3Mn2Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -173.37217097,
"energy_per_atom": -7.880553225909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -160.41817097,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.503000Z",
"spacegroup": 166
}
]
}