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{
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"results": [
{
"id": "mp-780206",
"created_at": "2022-09-04T14:47:04.817415Z",
"structure_string": "Li8 Fe8 P8 H16 O40\n1.0\n5.087471 0.000000 0.000000\n0.000000 10.305617 0.000000\n0.000000 0.000000 16.896288\nLi Fe P H O\n8 8 8 16 40\ndirect\n0.470668 0.175585 0.495932 Li\n0.529332 0.175585 0.995932 Li\n0.911725 0.395695 0.247294 Li\n0.088275 0.395695 0.747294 Li\n0.470668 0.675585 0.004068 Li\n0.529332 0.675585 0.504068 Li\n0.088275 0.895695 0.752706 Li\n0.911725 0.895695 0.252706 Li\n0.457358 0.147054 0.688950 Fe\n0.542642 0.147054 0.188950 Fe\n0.113856 0.421511 0.942201 Fe\n0.886144 0.421511 0.442201 Fe\n0.542642 0.647054 0.311050 Fe\n0.457358 0.647054 0.811050 Fe\n0.113856 0.921511 0.557799 Fe\n0.886144 0.921511 0.057799 Fe\n0.014784 0.227606 0.091829 P\n0.985216 0.227606 0.591829 P\n0.410641 0.345028 0.340983 P\n0.589359 0.345028 0.840983 P\n0.014784 0.727606 0.408171 P\n0.985216 0.727606 0.908171 P\n0.589359 0.845028 0.659017 P\n0.410641 0.845028 0.159017 P\n0.091591 0.003124 0.371611 H\n0.908409 0.003124 0.871611 H\n0.636086 0.052057 0.380610 H\n0.363914 0.052057 0.880610 H\n0.134439 0.110719 0.307962 H\n0.865561 0.110719 0.807962 H\n0.623949 0.448598 0.053419 H\n0.376051 0.448598 0.553419 H\n0.091591 0.503124 0.128389 H\n0.908409 0.503124 0.628389 H\n0.363914 0.552057 0.619390 H\n0.636086 0.552057 0.119390 H\n0.865561 0.610719 0.692038 H\n0.134439 0.610719 0.192038 H\n0.623949 0.948598 0.446581 H\n0.376051 0.948598 0.946581 H\n0.529377 0.024908 0.426194 O\n0.470623 0.024908 0.926194 O\n0.013204 0.039623 0.323443 O\n0.986796 0.039623 0.823443 O\n0.860318 0.117795 0.047966 O\n0.139682 0.117795 0.547966 O\n0.312242 0.194117 0.094438 O\n0.687758 0.194117 0.594438 O\n0.578471 0.216679 0.794269 O\n0.421529 0.216679 0.294269 O\n0.897713 0.241518 0.176640 O\n0.102287 0.241518 0.676640 O\n0.465831 0.326034 0.924969 O\n0.534169 0.326034 0.424969 O\n0.969915 0.356096 0.046293 O\n0.030085 0.356096 0.546293 O\n0.120374 0.389334 0.347094 O\n0.879626 0.389334 0.847094 O\n0.575459 0.451330 0.297311 O\n0.424541 0.451330 0.797311 O\n0.470623 0.524908 0.573806 O\n0.529377 0.524908 0.073806 O\n0.986796 0.539623 0.676557 O\n0.013204 0.539623 0.176557 O\n0.139682 0.617795 0.952034 O\n0.860318 0.617795 0.452034 O\n0.687758 0.694117 0.905562 O\n0.312242 0.694117 0.405562 O\n0.421529 0.716679 0.205731 O\n0.578471 0.716679 0.705731 O\n0.102287 0.741518 0.823360 O\n0.897713 0.741518 0.323360 O\n0.465831 0.826034 0.575031 O\n0.534169 0.826034 0.075031 O\n0.969915 0.856096 0.453707 O\n0.030085 0.856096 0.953707 O\n0.879626 0.889334 0.652906 O\n0.120374 0.889334 0.152906 O\n0.424541 0.951330 0.702689 O\n0.575459 0.951330 0.202689 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.635864716012249,
"density_atomic": 0.0903072751766953,
"volume": 885.8643984493157,
"volume_molar": 6.66850012716813,
"formula_full": "Li8 Fe8 P8 H16 O40",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -546.27347628,
"energy_per_atom": -6.828418453499999,
"energy_above_hull": null,
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"energy_uncorrected": -500.74547628,
"band_gap": 3.3225,
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"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.054000Z",
"spacegroup": 29
},
{
"id": "mp-850980",
"created_at": "2022-09-04T14:44:27.225470Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n-5.228709 0.000000 0.000000\n-0.316616 -7.927365 0.000000\n2.244267 2.437077 9.083207\nLi Mn B O\n4 6 6 18\ndirect\n0.906897 0.689402 0.649803 Li\n0.567423 0.355514 0.985429 Li\n0.090310 0.333335 0.358374 Li\n0.243757 0.006640 0.309048 Li\n0.330396 0.920315 0.840332 Mn\n0.350030 0.755457 0.494817 Mn\n0.021299 0.425649 0.829956 Mn\n0.981816 0.585550 0.166864 Mn\n0.658226 0.243759 0.514471 Mn\n0.680831 0.081391 0.163798 Mn\n0.868914 0.793636 0.931369 B\n0.792386 0.859540 0.391991 B\n0.461226 0.533675 0.727460 B\n0.547763 0.469668 0.285731 B\n0.199820 0.134566 0.604449 B\n0.128852 0.202459 0.058165 B\n0.996474 0.647020 0.974027 O\n0.654973 0.855088 0.989944 O\n0.949222 0.862953 0.834568 O\n0.032317 0.825279 0.346626 O\n0.632524 0.986889 0.344470 O\n0.302371 0.655252 0.668882 O\n0.729440 0.771909 0.484499 O\n0.393310 0.450445 0.821563 O\n0.702590 0.495044 0.686281 O\n0.312764 0.523570 0.337677 O\n0.602351 0.530976 0.177320 O\n0.257317 0.200164 0.496923 O\n0.701143 0.342921 0.340497 O\n0.323972 0.987450 0.640447 O\n0.996794 0.205524 0.673508 O\n0.078953 0.139672 0.170085 O\n0.362323 0.160494 0.010315 O\n0.961427 0.321438 0.000640 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.132537323508159,
"density_atomic": 0.0903059526502397,
"volume": 376.4978830541106,
"volume_molar": 6.668597787040803,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.20489402,
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"updated_at": "2021-11-28T01:36:39.013000Z",
"spacegroup": 1
},
{
"id": "mp-753601",
"created_at": "2022-09-04T14:43:52.341525Z",
"structure_string": "Li4 Mn2 F12\n1.0\n5.221302 0.000000 0.000000\n0.000000 5.082790 0.000000\n0.000000 5.089403 7.510637\nLi Mn F\n4 2 12\ndirect\n0.261929 0.505104 0.499972 Li\n0.205777 0.743804 0.758176 Li\n0.738071 0.505104 0.999972 Li\n0.794223 0.743804 0.258176 Li\n0.249635 0.001552 0.999903 Mn\n0.750365 0.001552 0.499903 Mn\n0.302682 0.104535 0.770115 F\n0.556673 0.777972 0.072645 F\n0.580313 0.369602 0.441359 F\n0.069150 0.653008 0.046155 F\n0.043651 0.239083 0.432081 F\n0.820074 0.872916 0.730178 F\n0.697318 0.104535 0.270115 F\n0.443327 0.777972 0.572645 F\n0.419687 0.369602 0.941359 F\n0.930850 0.653008 0.546155 F\n0.956349 0.239083 0.932081 F\n0.179926 0.872916 0.230178 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0459473475821603,
"density_atomic": 0.0903056145345353,
"volume": 199.32315496415026,
"volume_molar": 6.668622755118919,
"formula_full": "Li4 Mn2 F12",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -99.87456839,
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"updated_at": "2021-11-28T01:36:21.132000Z",
"spacegroup": 7
},
{
"id": "mp-568358",
"created_at": "2022-09-04T14:40:55.518079Z",
"structure_string": "Si8 H60 C20 N4\n1.0\n13.485177 0.000000 0.000000\n0.000000 6.856818 0.000000\n0.000000 4.083331 11.017871\nSi H C N\n8 60 20 4\ndirect\n0.999246 0.770908 0.240446 Si\n0.088139 0.549932 0.508823 Si\n0.499246 0.229092 0.259554 Si\n0.588139 0.450068 0.991177 Si\n0.000754 0.229092 0.759554 Si\n0.411861 0.549932 0.008823 Si\n0.911861 0.450068 0.491177 Si\n0.500754 0.770908 0.740446 Si\n0.255736 0.540712 0.897684 H\n0.680355 0.701485 0.062964 H\n0.672633 0.093086 0.265882 H\n0.356839 0.997849 0.255935 H\n0.249799 0.361135 0.048073 H\n0.180355 0.298515 0.437036 H\n0.472239 0.697480 0.548381 H\n0.900052 0.925167 0.885401 H\n0.568564 0.152301 0.916095 H\n0.315287 0.215502 0.292034 H\n0.400052 0.074833 0.614599 H\n0.824446 0.303094 0.352537 H\n0.068564 0.847699 0.583905 H\n0.319645 0.298515 0.937036 H\n0.678934 0.125489 0.003563 H\n0.815287 0.784498 0.207966 H\n0.178934 0.874511 0.496437 H\n0.684713 0.784498 0.707966 H\n0.744264 0.459288 0.102316 H\n0.599948 0.925167 0.385401 H\n0.755736 0.459288 0.602316 H\n0.327367 0.906914 0.734118 H\n0.527761 0.302520 0.451619 H\n0.969756 0.482699 0.159150 H\n0.875020 0.994073 0.095665 H\n0.821066 0.125489 0.503563 H\n0.175554 0.696906 0.647463 H\n0.750201 0.638865 0.951927 H\n0.431436 0.847699 0.083905 H\n0.172633 0.906914 0.234118 H\n0.099948 0.074833 0.114599 H\n0.819645 0.701485 0.562964 H\n0.184713 0.215502 0.792034 H\n0.321066 0.874511 0.996437 H\n0.027761 0.697480 0.048381 H\n0.375020 0.005927 0.404335 H\n0.244264 0.540712 0.397684 H\n0.643161 0.002151 0.744065 H\n0.827367 0.093086 0.765882 H\n0.098649 0.526171 0.169350 H\n0.931436 0.152301 0.416095 H\n0.324446 0.696906 0.147463 H\n0.585708 0.922095 0.235885 H\n0.085708 0.077905 0.264115 H\n0.469756 0.517301 0.340850 H\n0.624980 0.994073 0.595665 H\n0.124980 0.005927 0.904335 H\n0.250201 0.361135 0.548073 H\n0.972239 0.302520 0.951619 H\n0.675554 0.303094 0.852537 H\n0.749799 0.638865 0.451927 H\n0.598649 0.473829 0.330650 H\n0.414292 0.077905 0.764115 H\n0.914292 0.922095 0.735885 H\n0.030244 0.517301 0.840850 H\n0.530244 0.482699 0.659150 H\n0.143161 0.997849 0.755935 H\n0.901351 0.473829 0.830650 H\n0.856839 0.002151 0.244065 H\n0.401351 0.526171 0.669350 H\n0.901576 0.024049 0.788942 C\n0.026352 0.604195 0.145817 C\n0.624836 0.899699 0.692932 C\n0.368737 0.762301 0.064009 C\n0.526352 0.395805 0.354183 C\n0.473648 0.604195 0.645817 C\n0.700840 0.574529 0.030707 C\n0.973648 0.395805 0.854183 C\n0.799160 0.574529 0.530707 C\n0.868737 0.237699 0.435991 C\n0.124836 0.100301 0.807068 C\n0.200840 0.425471 0.469293 C\n0.098424 0.975951 0.211058 C\n0.299160 0.425471 0.969293 C\n0.875164 0.899699 0.192932 C\n0.131263 0.762301 0.564009 C\n0.631263 0.237699 0.935991 C\n0.375164 0.100301 0.307068 C\n0.401576 0.975951 0.711058 C\n0.598424 0.024049 0.288942 C\n0.502738 0.623696 0.894211 N\n0.497262 0.376304 0.105789 N\n0.002738 0.376304 0.605789 N\n0.997262 0.623696 0.394211 N\n",
"nsites": 92,
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"elements": [
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"N"
],
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"density_atomic": 0.0903048074118292,
"volume": 1018.7718974964421,
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"formula_full": "Si8 H60 C20 N4",
"formula_reduced": "Si2H15C5N",
"formula_anonymous": "AB2C5D15",
"energy": -492.01290475,
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"updated_at": "2021-11-28T01:34:57.970000Z",
"spacegroup": 14
},
{
"id": "mp-764345",
"created_at": "2022-09-04T14:39:39.724697Z",
"structure_string": "Cr4 P4 O16\n1.0\n0.000002 -0.000053 4.739085\n8.726669 0.000016 0.000003\n0.000012 6.426333 -0.000072\nCr P O\n4 4 16\ndirect\n0.000123 0.999844 0.500332 Cr\n0.500227 0.500171 0.999924 Cr\n0.999618 0.000173 0.000021 Cr\n0.500116 0.500191 0.499823 Cr\n0.476086 0.176669 0.250003 P\n0.976124 0.323325 0.749973 P\n0.023926 0.676688 0.249981 P\n0.523886 0.823305 0.750014 P\n0.944464 0.141649 0.750007 O\n0.444489 0.358323 0.249985 O\n0.555532 0.641683 0.749988 O\n0.055510 0.858290 0.250009 O\n0.792189 0.117308 0.250001 O\n0.292191 0.382644 0.750002 O\n0.707829 0.617324 0.249984 O\n0.207828 0.882630 0.749985 O\n0.335595 0.124001 0.049315 O\n0.335592 0.124001 0.450677 O\n0.835598 0.375951 0.549329 O\n0.835604 0.375939 0.950668 O\n0.164385 0.624017 0.049331 O\n0.164356 0.624024 0.450661 O\n0.664376 0.875923 0.549341 O\n0.664355 0.875927 0.950648 O\n",
"nsites": 24,
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"elements": [
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"P",
"O"
],
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"density": 3.673026445502422,
"density_atomic": 0.09030358955642334,
"volume": 265.77016614610164,
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"formula_full": "Cr4 P4 O16",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:36.264000Z",
"spacegroup": 62
},
{
"id": "mp-1229029",
"created_at": "2022-09-04T14:45:37.037061Z",
"structure_string": "Al3 Ni9 C1\n1.0\n3.695170 0.000000 0.000000\n0.000000 3.695170 0.000000\n0.000000 0.000000 10.543269\nAl Ni C\n3 9 1\ndirect\n0.000000 0.000000 0.813990 Al\n0.000000 0.000000 0.186010 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.823679 Ni\n0.500000 0.500000 0.176321 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.340181 Ni\n0.500000 0.000000 0.659819 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.340181 Ni\n0.000000 0.500000 0.659819 Ni\n0.500000 0.500000 0.000000 C\n",
"nsites": 13,
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"elements": [
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"Ni",
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],
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"density": 7.1652864201220305,
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"volume": 143.9607610522702,
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"formula_full": "Al3 Ni9 C1",
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"formula_anonymous": "AB3C9",
"energy": -77.11847064,
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},
{
"id": "mp-775260",
"created_at": "2022-09-04T14:39:47.367686Z",
"structure_string": "Li6 Co1 Cu3 P4 O16\n1.0\n5.077745 -0.041211 0.005988\n0.007420 -0.001182 6.260200\n-0.254073 -10.449138 0.001649\nLi Co Cu P O\n6 1 3 4 16\ndirect\n0.103296 0.488968 0.114640 Li\n0.103082 0.011053 0.114826 Li\n0.380210 0.494005 0.632898 Li\n0.379719 0.005950 0.632441 Li\n0.642136 0.996499 0.358141 Li\n0.642040 0.503859 0.358272 Li\n0.921462 0.243027 0.723808 Co\n0.144421 0.750125 0.341138 Cu\n0.338285 0.751082 0.835776 Cu\n0.647408 0.250127 0.138878 Cu\n0.130589 0.250022 0.411408 P\n0.385419 0.251344 0.888395 P\n0.598303 0.750136 0.102606 P\n0.871777 0.749540 0.598627 P\n0.209634 0.250126 0.556227 O\n0.176060 0.750615 0.617504 O\n0.255104 0.051696 0.343521 O\n0.254808 0.448083 0.343535 O\n0.256892 0.059384 0.812519 O\n0.256968 0.445248 0.815438 O\n0.299135 0.750009 0.134436 O\n0.285368 0.248846 0.029456 O\n0.642380 0.750515 0.959599 O\n0.686522 0.250051 0.884751 O\n0.734683 0.550773 0.169507 O\n0.734414 0.948952 0.169555 O\n0.750894 0.956236 0.656815 O\n0.753824 0.542905 0.656266 O\n0.829573 0.250046 0.395008 O\n0.800859 0.750777 0.450548 O\n",
"nsites": 30,
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"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-O-P",
"density": 3.3543888955034826,
"density_atomic": 0.09030184418220417,
"volume": 332.21912876406253,
"volume_molar": 6.668901188605831,
"formula_full": "Li6 Co1 Cu3 P4 O16",
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