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{
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{
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"spacegroup": 2
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{
"id": "mp-11029",
"created_at": "2022-09-04T14:39:08.749644Z",
"structure_string": "Y1 Al8 Cu4\n1.0\n-4.401712 4.401712 2.569504\n4.401712 -4.401712 2.569504\n4.401712 4.401712 -2.569504\nY Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.348072 0.348072 Al\n0.651928 0.000000 0.651928 Al\n0.348072 0.000000 0.348072 Al\n0.000000 0.651928 0.651928 Al\n0.500000 0.280877 0.780877 Al\n0.719123 0.500000 0.219123 Al\n0.280877 0.500000 0.780877 Al\n0.500000 0.719123 0.219123 Al\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n",
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{
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"created_at": "2022-09-04T14:39:23.197305Z",
"structure_string": "Mg4 Co4 Si8 O24\n1.0\n5.170545 0.083821 1.156035\n1.380054 6.529658 0.546751\n-4.945020 -0.246060 12.233366\nMg Co Si O\n4 4 8 24\ndirect\n0.127693 0.244709 0.377608 Mg\n0.627564 0.244729 0.877663 Mg\n0.372411 0.755271 0.122336 Mg\n0.872189 0.755286 0.622387 Mg\n0.199472 0.100776 0.949528 Co\n0.800519 0.899209 0.050463 Co\n0.699604 0.100985 0.449595 Co\n0.300340 0.898946 0.550380 Co\n0.439600 0.210243 0.193168 Si\n0.939653 0.210233 0.693209 Si\n0.648412 0.613595 0.394845 Si\n0.148462 0.613588 0.894881 Si\n0.851549 0.386416 0.105117 Si\n0.351607 0.386400 0.605156 Si\n0.060363 0.789760 0.306789 Si\n0.560415 0.789764 0.806832 Si\n0.689970 0.318872 0.192108 O\n0.189961 0.318946 0.692094 O\n0.342656 0.615760 0.340535 O\n0.842647 0.615732 0.840557 O\n0.810035 0.681075 0.307905 O\n0.310041 0.681137 0.807891 O\n0.157360 0.384264 0.159451 O\n0.657357 0.384241 0.659470 O\n0.438786 0.137879 0.309350 O\n0.938911 0.137965 0.809345 O\n0.801514 0.381282 0.431014 O\n0.301625 0.381337 0.931036 O\n0.061109 0.862040 0.190657 O\n0.561259 0.862148 0.690664 O\n0.698394 0.618671 0.068968 O\n0.198531 0.618746 0.568999 O\n0.864810 0.212198 0.015278 O\n0.364688 0.212291 0.515247 O\n0.044309 0.969514 0.393900 O\n0.544370 0.969553 0.893864 O\n0.455631 0.030454 0.106138 O\n0.955663 0.030514 0.606078 O\n0.635313 0.787681 0.484766 O\n0.135198 0.787793 0.984725 O\n",
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"volume": 449.0104105796538,
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"formula_full": "Mg4 Co4 Si8 O24",
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"spacegroup": 15
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{
"id": "mp-1077240",
"created_at": "2022-09-04T14:39:16.056304Z",
"structure_string": "Na2 Fe2 As2\n1.0\n1.923956 -7.249038 0.000000\n1.923956 7.249038 0.000000\n0.000000 0.000000 3.972918\nNa Fe As\n2 2 2\ndirect\n0.086688 0.913312 0.750000 Na\n0.913312 0.086688 0.250000 Na\n0.749162 0.250838 0.750000 Fe\n0.250838 0.749162 0.250000 Fe\n0.338263 0.661737 0.750000 As\n0.661737 0.338263 0.250000 As\n",
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"formula_full": "Na2 Fe2 As2",
"formula_reduced": "NaFeAs",
"formula_anonymous": "ABC",
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{
"id": "mp-1187231",
"created_at": "2022-09-04T14:39:50.030500Z",
"structure_string": "Sr2 Zn1 In1\n1.0\n0.000000 4.010326 4.010326\n4.010326 0.000000 4.010326\n4.010326 4.010326 0.000000\nSr Zn In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
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"formula_full": "Sr2 Zn1 In1",
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{
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"structure_string": "Pd6 S2\n1.0\n2.712974 -3.733500 0.000000\n2.712974 3.733500 0.000000\n0.000000 0.000000 6.374430\nPd S\n6 2\ndirect\n0.042544 0.651190 0.750000 Pd\n0.651190 0.042544 0.750000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.348810 0.957456 0.250000 Pd\n0.957456 0.348810 0.250000 Pd\n0.810862 0.810862 0.250000 S\n0.189138 0.189138 0.750000 S\n",
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{
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{
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{
"id": "mp-752778",
"created_at": "2022-09-04T14:39:43.390029Z",
"structure_string": "Cs4 Li4 Mn4 P12 H4 O40\n1.0\n4.578663 1.814732 6.032962\n-9.393303 15.244423 6.211499\n-1.633832 -4.646690 6.033708\nCs Li Mn P H O\n4 4 4 12 4 40\ndirect\n0.361303 0.375029 0.763655 Cs\n0.611495 0.624867 0.263376 Cs\n0.861000 0.875007 0.763942 Cs\n0.111405 0.125174 0.263577 Cs\n0.258156 0.249894 0.491884 Li\n0.507798 0.500041 0.991991 Li\n0.758165 0.749562 0.491644 Li\n0.007927 0.000371 0.992080 Li\n0.912407 0.250019 0.838101 Mn\n0.161953 0.499984 0.337920 Mn\n0.411785 0.749741 0.837665 Mn\n0.662107 0.000174 0.337994 Mn\n0.936088 0.375011 0.188967 P\n0.186112 0.624940 0.689043 P\n0.436185 0.874988 0.188890 P\n0.686005 0.125052 0.688938 P\n0.564771 0.364216 0.158344 P\n0.814683 0.614201 0.658632 P\n0.065045 0.864319 0.158006 P\n0.314348 0.114191 0.658950 P\n0.955701 0.385762 0.571174 P\n0.204990 0.635781 0.071698 P\n0.456143 0.885688 0.570835 P\n0.705459 0.135806 0.071202 P\n0.515645 0.250559 0.234610 H\n0.765818 0.500068 0.734340 H\n0.015342 0.751631 0.235336 H\n0.266149 0.999077 0.733604 H\n0.903040 0.571364 0.463227 O\n0.153320 0.821372 0.962886 O\n0.403005 0.071362 0.463385 O\n0.653269 0.321330 0.963061 O\n0.858300 0.178561 0.025372 O\n0.108411 0.428565 0.525348 O\n0.358084 0.678516 0.025529 O\n0.608648 0.928532 0.525114 O\n0.765055 0.434925 0.703216 O\n0.014666 0.684737 0.203353 O\n0.265304 0.934984 0.703162 O\n0.514944 0.184861 0.203178 O\n0.481762 0.314974 0.299989 O\n0.731758 0.565038 0.800232 O\n0.981918 0.814947 0.299739 O\n0.231498 0.065137 0.800478 O\n0.716082 0.399477 0.225965 O\n0.966154 0.649519 0.725930 O\n0.215998 0.899448 0.226122 O\n0.466179 0.149567 0.725877 O\n0.923526 0.350506 0.384359 O\n0.173699 0.600393 0.884172 O\n0.423365 0.850520 0.384487 O\n0.673615 0.100462 0.884242 O\n0.268145 0.566574 0.135991 O\n0.518041 0.816678 0.636148 O\n0.768113 0.066642 0.135951 O\n0.018138 0.316665 0.636010 O\n0.180672 0.183322 0.665131 O\n0.430579 0.433220 0.165200 O\n0.680588 0.683288 0.665380 O\n0.930558 0.933245 0.165267 O\n0.022871 0.440741 0.167441 O\n0.272970 0.690705 0.667484 O\n0.522898 0.940724 0.167518 O\n0.773132 0.190707 0.667426 O\n0.023276 0.309310 0.036349 O\n0.273231 0.559317 0.536179 O\n0.523130 0.809288 0.036356 O\n0.773170 0.059317 0.536267 O\n",
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"formula_full": "Cs4 Li4 Mn4 P12 H4 O40",
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{
"id": "mp-1978851",
"created_at": "2022-09-04T14:39:27.962430Z",
"structure_string": "Li8 Ti2 Co10 O24\n1.0\n2.449751 4.256311 -0.407046\n-2.864675 3.559334 9.759098\n7.386643 -4.253546 0.001217\nLi Ti Co O\n8 2 10 24\ndirect\n0.039760 0.743933 0.206665 Li\n0.536374 0.745006 0.705815 Li\n0.462974 0.255643 0.961769 Li\n0.961395 0.255336 0.461247 Li\n0.537490 0.744347 0.039295 Li\n0.035374 0.740445 0.535550 Li\n0.965815 0.258516 0.795903 Li\n0.462677 0.256550 0.294259 Li\n0.998975 0.000766 0.006022 Ti\n0.499711 0.999459 0.498587 Ti\n0.250274 0.499973 0.915266 Co\n0.749845 0.500041 0.415359 Co\n0.750127 0.500086 0.084947 Co\n0.249998 0.499895 0.584991 Co\n0.000184 0.999549 0.668039 Co\n0.499670 0.000291 0.166819 Co\n0.499751 0.000316 0.834712 Co\n0.000005 0.999686 0.330818 Co\n0.750054 0.500096 0.749576 Co\n0.250073 0.499895 0.249488 Co\n0.403662 0.601431 0.798529 O\n0.903670 0.601568 0.298561 O\n0.596531 0.398630 0.197188 O\n0.096376 0.398365 0.697135 O\n0.821046 0.108012 0.547933 O\n0.323188 0.107841 0.054544 O\n0.179400 0.890472 0.438687 O\n0.676405 0.893082 0.947297 O\n0.324994 0.111107 0.725594 O\n0.808474 0.108882 0.225837 O\n0.191347 0.891737 0.116635 O\n0.674758 0.888701 0.615107 O\n0.808076 0.108476 0.888311 O\n0.308493 0.107028 0.381449 O\n0.691042 0.892663 0.273841 O\n0.191530 0.892175 0.780407 O\n0.100265 0.399206 0.029810 O\n0.600054 0.399397 0.529922 O\n0.606187 0.399266 0.871482 O\n0.105429 0.399147 0.371420 O\n0.400082 0.600620 0.130346 O\n0.899906 0.600770 0.630534 O\n0.894735 0.600860 0.972144 O\n0.393826 0.600732 0.472155 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.5075659065120615,
"density_atomic": 0.10620757249840006,
"volume": 414.283077608829,
"volume_molar": 5.670161381469029,
"formula_full": "Li8 Ti2 Co10 O24",
"formula_reduced": "Li4TiCo5O12",
"formula_anonymous": "AB4C5D12",
"energy": -303.01206359,
"energy_per_atom": -6.886637808863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.14406359,
"band_gap": 1.1273,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0122159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.531000Z",
"spacegroup": 15
},
{
"id": "mp-755",
"created_at": "2022-09-04T14:39:35.120721Z",
"structure_string": "Co4 Sb8\n1.0\n6.412727 0.000000 0.000000\n0.000000 6.536385 0.000000\n0.000000 3.006997 5.851548\nCo Sb\n4 8\ndirect\n0.000745 0.270549 0.717342 Co\n0.500745 0.729451 0.782658 Co\n0.999255 0.729451 0.282658 Co\n0.499255 0.270549 0.217342 Co\n0.644381 0.348576 0.833618 Sb\n0.144381 0.651424 0.666382 Sb\n0.355619 0.651424 0.166382 Sb\n0.855619 0.348576 0.333618 Sb\n0.359701 0.147008 0.629806 Sb\n0.859701 0.852992 0.870194 Sb\n0.640299 0.852992 0.370194 Sb\n0.140299 0.147008 0.129806 Sb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Co",
"Sb"
],
"chemical_system": "Co-Sb",
"density": 8.190607545212991,
"density_atomic": 0.0489249170248339,
"volume": 245.27379359496706,
"volume_molar": 12.308944248067316,
"formula_full": "Co4 Sb8",
"formula_reduced": "CoSb2",
"formula_anonymous": "AB2",
"energy": -65.11972244,
"energy_per_atom": -5.426643536666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.58372244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.526000Z",
"spacegroup": 14
}
]
}