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{
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"results": [
{
"id": "mp-1372043",
"created_at": "2022-09-04T14:44:15.660533Z",
"structure_string": "Mg3 Bi2 P2 O12\n1.0\n5.355092 0.000000 0.000000\n0.000000 7.157069 0.000000\n0.000000 3.045841 6.726781\nMg Bi P O\n3 2 2 12\ndirect\n0.000000 0.721899 0.094159 Mg\n0.000000 0.101101 0.702182 Mg\n0.500000 0.275246 0.911878 Mg\n0.500000 0.397686 0.412163 Bi\n0.000000 0.605665 0.588806 Bi\n0.000000 0.204151 0.193656 P\n0.500000 0.800453 0.806082 P\n0.250780 0.328087 0.676093 O\n0.742451 0.876886 0.875082 O\n0.000000 0.439529 0.112824 O\n0.500000 0.564242 0.897048 O\n0.749220 0.328087 0.676093 O\n0.000000 0.108897 0.424023 O\n0.237641 0.656049 0.328682 O\n0.762359 0.656049 0.328682 O\n0.231369 0.132759 0.112997 O\n0.500000 0.892436 0.578039 O\n0.257549 0.876886 0.875082 O\n0.768631 0.132759 0.112997 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 4.797210083569156,
"density_atomic": 0.07369604331793973,
"volume": 257.81574077227094,
"volume_molar": 8.171593058285719,
"formula_full": "Mg3 Bi2 P2 O12",
"formula_reduced": "Mg3Bi2(PO6)2",
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"energy": -128.24046732,
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"energy_uncorrected": -119.99646732,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:31.665000Z",
"spacegroup": 6
},
{
"id": "mp-1220611",
"created_at": "2022-09-04T14:44:15.782705Z",
"structure_string": "Nb3 V5 B8 Ir4\n1.0\n3.216785 0.000000 0.000000\n0.000000 7.318417 0.000000\n0.000000 0.022787 9.358831\nNb V B Ir\n3 5 8 4\ndirect\n0.500000 0.321851 0.128996 Nb\n0.500000 0.677674 0.870401 Nb\n0.000000 0.823094 0.372163 Nb\n0.000000 0.185231 0.630370 V\n0.500000 0.072157 0.860783 V\n0.500000 0.931045 0.134613 V\n0.000000 0.569063 0.634940 V\n0.000000 0.428125 0.366102 V\n0.500000 0.382089 0.539843 B\n0.500000 0.608868 0.463463 B\n0.000000 0.890543 0.960237 B\n0.000000 0.110683 0.037134 B\n0.500000 0.372458 0.729282 B\n0.500000 0.617758 0.269505 B\n0.000000 0.883899 0.765616 B\n0.000000 0.119571 0.234091 B\n0.500000 0.873591 0.609343 Ir\n0.500000 0.134547 0.396137 Ir\n0.000000 0.364173 0.887425 Ir\n0.000000 0.633579 0.109555 Ir\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nb",
"V",
"B",
"Ir"
],
"chemical_system": "B-Ir-Nb-V",
"density": 10.46700869461715,
"density_atomic": 0.09077561585434488,
"volume": 220.3234845808289,
"volume_molar": 6.634095184397206,
"formula_full": "Nb3 V5 B8 Ir4",
"formula_reduced": "Nb3V5(B2Ir)4",
"formula_anonymous": "A3B4C5D8",
"energy": -178.27928323000003,
"energy_per_atom": -8.913964161500001,
"energy_above_hull": null,
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"energy_uncorrected": -178.27928323000003,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.494000Z",
"spacegroup": 6
},
{
"id": "mp-849540",
"created_at": "2022-09-04T14:44:16.094122Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.348340 0.000000 0.000000\n0.000000 8.235421 0.000000\n0.000000 4.095580 7.209756\nLi Mn B O\n4 6 6 18\ndirect\n0.500000 0.723665 0.299501 Li\n0.000000 0.976717 0.724159 Li\n0.000000 0.302102 0.977734 Li\n0.500000 0.302756 0.980476 Li\n0.751449 0.637419 0.012642 Mn\n0.248551 0.637419 0.012642 Mn\n0.750352 0.358251 0.620636 Mn\n0.249648 0.358251 0.620636 Mn\n0.250743 0.002146 0.369865 Mn\n0.749257 0.002146 0.369865 Mn\n0.500000 0.341356 0.327107 B\n0.000000 0.321248 0.332503 B\n0.500000 0.663670 0.664851 B\n0.000000 0.656414 0.676147 B\n0.250638 0.008349 0.999617 B\n0.749362 0.008349 0.999617 B\n0.269044 0.905459 0.190690 O\n0.730956 0.905459 0.190690 O\n0.500000 0.536258 0.212834 O\n0.500000 0.855126 0.541022 O\n0.000000 0.509320 0.218360 O\n0.000000 0.849341 0.562178 O\n0.232770 0.918263 0.898097 O\n0.767230 0.918263 0.898097 O\n0.500000 0.224581 0.250911 O\n0.500000 0.547800 0.586823 O\n0.000000 0.199232 0.258398 O\n0.000000 0.533320 0.608505 O\n0.500000 0.265907 0.517615 O\n0.000000 0.243497 0.526113 O\n0.500000 0.590431 0.854540 O\n0.000000 0.584438 0.867292 O\n0.749891 0.203438 0.910990 O\n0.250109 0.203438 0.910990 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1289040245959225,
"density_atomic": 0.09020121055600501,
"volume": 376.93507426809697,
"volume_molar": 6.67634139595157,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.15599810000003,
"energy_per_atom": -8.06341170882353,
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"energy_uncorrected": -251.7819981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.000079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.751000Z",
"spacegroup": 6
},
{
"id": "mp-1235357",
"created_at": "2022-09-04T14:44:16.918671Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.809246 -0.246049 0.005502\n-0.393868 9.925785 0.013834\n0.008902 0.013963 11.015436\nLi P Br O\n1 4 12 4\ndirect\n0.512914 0.988793 0.245515 Li\n0.378453 0.310545 0.246406 P\n0.610731 0.689531 0.745382 P\n0.900094 0.187567 0.744861 P\n0.096662 0.810292 0.245080 P\n0.801145 0.655663 0.588188 Br\n0.886611 0.006596 0.245525 Br\n0.323832 0.840151 0.413835 Br\n0.707361 0.151501 0.903976 Br\n0.198340 0.348000 0.405416 Br\n0.798113 0.658216 0.904417 Br\n0.388858 0.517058 0.746305 Br\n0.704149 0.149424 0.588164 Br\n0.094032 0.021237 0.745226 Br\n0.199370 0.348516 0.087239 Br\n0.323975 0.842768 0.076147 Br\n0.619663 0.468182 0.246179 Br\n0.526847 0.822125 0.743852 O\n0.006822 0.322708 0.743403 O\n0.447871 0.172310 0.246530 O\n0.984573 0.676317 0.244752 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"P",
"Br",
"O"
],
"chemical_system": "Br-Li-O-P",
"density": 2.576877398788475,
"density_atomic": 0.028247366804323357,
"volume": 743.4321275137715,
"volume_molar": 21.319299606639053,
"formula_full": "Li1 P4 Br12 O4",
"formula_reduced": "LiP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -89.84188415000001,
"energy_per_atom": -4.27818495952381,
"energy_above_hull": null,
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"band_gap": 0.4204,
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"total_magnetization": 1.0004795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.738000Z",
"spacegroup": 6
},
{
"id": "mp-766700",
"created_at": "2022-09-04T14:44:16.966194Z",
"structure_string": "Li12 Cr1 Co3 P4 C4 O28\n1.0\n6.456218 0.000000 0.000000\n0.000000 8.492093 0.000000\n0.000000 0.813407 9.969691\nLi Cr Co P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900703 0.619151 Li\n0.000000 0.903615 0.116800 Li\n0.228402 0.724609 0.875051 Li\n0.771598 0.724609 0.875051 Li\n0.227871 0.725241 0.375158 Li\n0.772129 0.725241 0.375158 Li\n0.728499 0.275563 0.626662 Li\n0.271501 0.275563 0.626662 Li\n0.727272 0.275575 0.123466 Li\n0.272728 0.275575 0.123466 Li\n0.500000 0.096416 0.882271 Li\n0.500000 0.095369 0.382156 Li\n0.000000 0.334479 0.392160 Cr\n0.500000 0.667878 0.605618 Co\n0.500000 0.668882 0.104870 Co\n0.000000 0.332615 0.895459 Co\n0.000000 0.586749 0.640693 P\n0.000000 0.589855 0.139050 P\n0.500000 0.413377 0.860267 P\n0.500000 0.413939 0.359347 P\n0.500000 0.963282 0.648847 C\n0.500000 0.963299 0.149169 C\n0.000000 0.037802 0.850969 C\n0.000000 0.031362 0.352478 C\n0.500000 0.926758 0.525725 O\n0.000000 0.891891 0.820424 O\n0.500000 0.927812 0.026002 O\n0.500000 0.848228 0.743894 O\n0.000000 0.887680 0.317657 O\n0.500000 0.847848 0.243837 O\n0.187296 0.690099 0.588209 O\n0.812704 0.690099 0.588209 O\n0.187930 0.691153 0.084799 O\n0.812070 0.691153 0.084799 O\n0.500000 0.579724 0.911968 O\n0.000000 0.567438 0.797110 O\n0.500000 0.579660 0.412213 O\n0.000000 0.578798 0.294614 O\n0.500000 0.431876 0.703521 O\n0.000000 0.420038 0.589231 O\n0.500000 0.432868 0.203010 O\n0.000000 0.420821 0.090157 O\n0.312884 0.309325 0.912350 O\n0.687116 0.309325 0.912350 O\n0.686166 0.309674 0.412514 O\n0.313834 0.309674 0.412514 O\n0.000000 0.153227 0.755888 O\n0.500000 0.109215 0.679533 O\n0.000000 0.148486 0.258531 O\n0.000000 0.074388 0.973917 O\n0.500000 0.109317 0.180357 O\n0.000000 0.061829 0.476689 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Cr-Li-O-P",
"density": 2.8313558338672467,
"density_atomic": 0.095132457917922,
"volume": 546.6062912498734,
"volume_molar": 6.330269281169795,
"formula_full": "Li12 Cr1 Co3 P4 C4 O28",
"formula_reduced": "Li12CrCo3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -371.67816537,
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"energy_uncorrected": -345.52916537,
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"updated_at": "2021-11-28T01:36:27.985000Z",
"spacegroup": 6
},
{
"id": "mp-1384645",
"created_at": "2022-09-04T14:44:17.571078Z",
"structure_string": "Ca5 V2 N6\n1.0\n4.964945 0.000000 0.000000\n0.000000 6.551781 0.000000\n0.000000 1.843164 6.873189\nCa V N\n5 2 6\ndirect\n0.000000 0.217732 0.607609 Ca\n0.500000 0.804459 0.412787 Ca\n0.500000 0.916916 0.890462 Ca\n0.000000 0.127748 0.084497 Ca\n0.000000 0.615267 0.162317 Ca\n0.500000 0.288762 0.288952 V\n0.000000 0.698373 0.708631 V\n0.000000 0.434200 0.829882 N\n0.500000 0.573516 0.197984 N\n0.000000 0.889153 0.866545 N\n0.500000 0.110179 0.135938 N\n0.000000 0.772643 0.446054 N\n0.500000 0.148937 0.540363 N\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"V",
"N"
],
"chemical_system": "Ca-N-V",
"density": 2.869171741598472,
"density_atomic": 0.058144849640237195,
"volume": 223.57956173995822,
"volume_molar": 10.35713532197799,
"formula_full": "Ca5 V2 N6",
"formula_reduced": "Ca5(VN3)2",
"formula_anonymous": "A2B5C6",
"energy": -91.31169775,
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"updated_at": "2021-11-28T01:36:30.714000Z",
"spacegroup": 6
},
{
"id": "mp-1667092",
"created_at": "2022-09-04T14:44:17.809769Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.883827 0.000188 -0.000558\n0.001313 29.054434 2.224958\n-0.000734 -0.215736 5.184123\nLi Mn Co O\n14 8 2 24\ndirect\n0.001245 0.082569 0.662889 Li\n0.999891 0.588282 0.684812 Li\n0.493193 0.326403 0.146071 Li\n0.499994 0.834023 0.167885 Li\n0.501805 0.083963 0.170041 Li\n0.500389 0.583106 0.164236 Li\n0.500590 0.004306 0.511437 Li\n0.500619 0.505402 0.492588 Li\n0.502162 0.162150 0.835643 Li\n0.500060 0.663398 0.822081 Li\n0.998440 0.249112 0.981276 Li\n0.999998 0.751323 0.986175 Li\n0.996995 0.415877 0.354685 Li\n0.999962 0.917672 0.351750 Li\n0.001201 0.503099 0.009387 Mn\n0.003633 0.163400 0.311202 Mn\n0.499708 0.250375 0.491236 Mn\n0.497796 0.417418 0.848049 Mn\n0.000511 0.004072 0.038644 Mn\n0.000070 0.662317 0.294648 Mn\n0.499857 0.748974 0.479145 Mn\n0.499857 0.917330 0.855443 Mn\n0.999980 0.833161 0.667395 Co\n0.997583 0.333371 0.671501 Co\n0.500381 0.461521 0.141358 O\n0.500442 0.964430 0.181638 O\n0.503333 0.203272 0.171978 O\n0.500013 0.701270 0.151224 O\n0.000790 0.039115 0.321484 O\n0.000567 0.535854 0.297028 O\n0.002494 0.128818 0.026688 O\n0.000083 0.626728 0.010718 O\n0.503657 0.129843 0.483086 O\n0.500109 0.628485 0.468562 O\n0.500502 0.037253 0.864847 O\n0.501352 0.536696 0.843096 O\n0.005258 0.209862 0.619239 O\n0.000017 0.707835 0.604603 O\n0.001446 0.456845 0.707884 O\n0.999942 0.957420 0.724775 O\n0.994749 0.381928 0.009615 O\n0.999859 0.878555 0.999190 O\n0.994533 0.288984 0.337658 O\n0.999895 0.786926 0.332295 O\n0.497581 0.291333 0.817778 O\n0.499803 0.794886 0.813550 O\n0.497480 0.380442 0.555034 O\n0.500174 0.870593 0.518455 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9575787749907785,
"density_atomic": 0.11015456891374567,
"volume": 435.75133081938196,
"volume_molar": 5.466991355315926,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.87748664000003,
"energy_per_atom": -6.893280971666667,
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"updated_at": "2021-11-28T01:36:43.888000Z",
"spacegroup": 6
},
{
"id": "mp-1076410",
"created_at": "2022-09-04T14:44:17.980046Z",
"structure_string": "Sr4 Ca4 Mn2 Fe6 O24\n1.0\n7.734775 0.000000 0.000000\n0.000000 7.750333 0.000000\n0.000000 0.000163 7.750487\nSr Ca Mn Fe O\n4 4 2 6 24\ndirect\n0.500000 0.250157 0.250201 Sr\n0.500000 0.749844 0.250201 Sr\n0.000000 0.749818 0.250197 Sr\n0.000000 0.250164 0.749788 Sr\n0.500000 0.250168 0.749798 Ca\n0.500000 0.749835 0.749800 Ca\n0.000000 0.250171 0.250196 Ca\n0.000000 0.749844 0.749793 Ca\n0.249982 0.500005 0.500643 Mn\n0.750018 0.500005 0.500643 Mn\n0.249987 0.000007 0.999361 Fe\n0.249992 0.499991 0.999337 Fe\n0.249992 0.000007 0.500647 Fe\n0.750013 0.000007 0.999361 Fe\n0.750008 0.499991 0.999337 Fe\n0.750008 0.000007 0.500647 Fe\n0.500000 0.000009 0.997472 O\n0.500000 0.499990 0.997500 O\n0.500000 0.000006 0.502516 O\n0.500000 0.499989 0.502553 O\n0.000000 0.999994 0.999824 O\n0.000000 0.500007 0.999819 O\n0.000000 0.999996 0.500163 O\n0.000000 0.500008 0.500127 O\n0.248820 0.001168 0.249228 O\n0.248793 0.498806 0.252409 O\n0.251157 0.998844 0.750768 O\n0.251182 0.501176 0.747581 O\n0.751180 0.001168 0.249228 O\n0.751207 0.498806 0.252409 O\n0.748843 0.998844 0.750768 O\n0.748818 0.501176 0.747581 O\n0.250018 0.249243 0.999818 O\n0.249980 0.750752 0.997487 O\n0.250002 0.252432 0.500189 O\n0.249995 0.747569 0.502556 O\n0.749982 0.249243 0.999818 O\n0.750020 0.750752 0.997487 O\n0.749998 0.252432 0.500189 O\n0.750005 0.747569 0.502556 O\n",
"nsites": 40,
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"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.788145010289632,
"density_atomic": 0.08609203063721456,
"volume": 464.6190791869812,
"volume_molar": 6.995003736613969,
"formula_full": "Sr4 Ca4 Mn2 Fe6 O24",
"formula_reduced": "Sr2Ca2Mn(FeO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -293.04024641,
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"updated_at": "2021-11-28T01:36:21.443000Z",
"spacegroup": 6
},
{
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}