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{
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"results": [
{
"id": "mp-755942",
"created_at": "2022-09-04T14:39:30.238118Z",
"structure_string": "Na4 Ni4 B4 O12\n1.0\n5.026552 0.002041 -0.067500\n0.003611 8.819080 0.000245\n-1.008086 -0.000236 5.508634\nNa Ni B O\n4 4 4 12\ndirect\n0.499874 0.164376 0.749668 Na\n0.999873 0.664379 0.749668 Na\n0.498914 0.834481 0.247343 Na\n0.998914 0.334478 0.247343 Na\n0.500270 0.498680 0.498507 Ni\n0.499449 0.498401 0.998290 Ni\n0.000267 0.998680 0.498507 Ni\n0.999450 0.998401 0.998290 Ni\n0.000121 0.330093 0.747962 B\n0.500125 0.830093 0.747964 B\n0.499603 0.166865 0.248680 B\n0.999606 0.666865 0.248682 B\n0.497497 0.672715 0.748350 O\n0.997499 0.172717 0.748349 O\n0.004631 0.824171 0.249855 O\n0.504633 0.324173 0.249854 O\n0.224622 0.406507 0.699328 O\n0.724631 0.906520 0.699356 O\n0.278624 0.909462 0.796790 O\n0.778619 0.409444 0.796814 O\n0.220246 0.586750 0.199399 O\n0.720241 0.086732 0.199423 O\n0.273835 0.091204 0.296011 O\n0.773845 0.591217 0.296040 O\n",
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"formula_full": "Na4 Ni4 B4 O12",
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{
"id": "mp-1228295",
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"structure_string": "Al2 Si6 O16\n1.0\n7.316038 0.000000 0.000000\n-3.469772 6.894671 0.000000\n-1.888374 -3.396006 6.742487\nAl Si O\n2 6 16\ndirect\n0.232804 0.552441 0.780635 Al\n0.767196 0.447559 0.219365 Al\n0.618866 0.836264 0.657467 Si\n0.954900 0.168323 0.342885 Si\n0.381134 0.163736 0.342533 Si\n0.045100 0.831677 0.657115 Si\n0.458907 0.782545 0.231896 Si\n0.541093 0.217455 0.768104 Si\n0.089044 0.681889 0.748560 O\n0.350923 0.928561 0.258258 O\n0.910956 0.318111 0.251440 O\n0.649077 0.071439 0.741742 O\n0.482521 0.715355 0.413916 O\n0.051419 0.289006 0.582811 O\n0.517479 0.284645 0.586084 O\n0.948581 0.710994 0.417189 O\n0.869765 0.877977 0.721411 O\n0.130235 0.122023 0.278589 O\n0.302556 0.572876 0.018960 O\n0.697444 0.427124 0.981040 O\n0.479300 0.693259 0.750181 O\n0.714445 0.934847 0.251076 O\n0.520700 0.306741 0.249819 O\n0.285555 0.065153 0.748924 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Al-O-Si",
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"density_atomic": 0.07056699500810776,
"volume": 340.1023381715848,
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"formula_full": "Al2 Si6 O16",
"formula_reduced": "AlSi3O8",
"formula_anonymous": "AB3C8",
"energy": -192.45746378,
"energy_per_atom": -8.019060990833333,
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"updated_at": "2021-11-28T01:34:34.300000Z",
"spacegroup": 2
},
{
"id": "mp-1177640",
"created_at": "2022-09-04T14:39:38.043151Z",
"structure_string": "Li3 Mn2 Si2 O8\n1.0\n5.276603 0.014315 0.042488\n0.281472 5.267212 0.040711\n0.050082 0.045364 6.577206\nLi Mn Si O\n3 2 2 8\ndirect\n0.189643 0.194366 0.751982 Li\n0.687063 0.312883 0.000038 Li\n0.805745 0.810440 0.247944 Li\n0.191635 0.172869 0.263660 Mn\n0.827066 0.808378 0.736387 Mn\n0.322909 0.677172 0.999932 Si\n0.669302 0.330721 0.499979 Si\n0.183336 0.809738 0.198918 O\n0.190480 0.816639 0.801373 O\n0.291820 0.365451 0.005171 O\n0.365321 0.279720 0.505834 O\n0.634428 0.708075 0.994928 O\n0.720150 0.634594 0.494038 O\n0.797733 0.199273 0.290816 O\n0.800669 0.202383 0.708999 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Si",
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],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8609391414483687,
"density_atomic": 0.08207785409539549,
"volume": 182.75331592570828,
"volume_molar": 7.3371079524091005,
"formula_full": "Li3 Mn2 Si2 O8",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -113.34255955,
"energy_per_atom": -7.556170636666667,
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"spacegroup": 5
},
{
"id": "mp-1223918",
"created_at": "2022-09-04T14:39:30.242665Z",
"structure_string": "Ho2 In1 Ag1\n1.0\n3.689491 0.000000 0.000000\n0.000000 3.689491 0.000000\n0.000000 0.000000 7.411001\nHo In Ag\n2 1 1\ndirect\n0.000000 0.000000 0.763324 Ho\n0.000000 0.000000 0.236676 Ho\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"density": 9.09511960418556,
"density_atomic": 0.03965064066197103,
"volume": 100.88109380377313,
"volume_molar": 15.188003672727138,
"formula_full": "Ho2 In1 Ag1",
"formula_reduced": "Ho2InAg",
"formula_anonymous": "ABC2",
"energy": -16.30438426,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.950000Z",
"spacegroup": 123
},
{
"id": "mp-610",
"created_at": "2022-09-04T14:39:38.044897Z",
"structure_string": "Mn2 As2\n1.0\n1.828661 -3.167333 0.000000\n1.828661 3.167333 0.000000\n0.000000 0.000000 5.501975\nMn As\n2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"As"
],
"chemical_system": "As-Mn",
"density": 6.76671316709321,
"density_atomic": 0.06276021960303846,
"volume": 63.7346399566509,
"volume_molar": 9.5954743276718,
"formula_full": "Mn2 As2",
"formula_reduced": "MnAs",
"formula_anonymous": "AB",
"energy": -28.5900458,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:25.731000Z",
"spacegroup": 194
},
{
"id": "mp-1219008",
"created_at": "2022-09-04T14:39:34.570053Z",
"structure_string": "Sm1 Mn1 Co3 Cu1\n1.0\n2.499617 -4.329463 0.000000\n2.499617 4.329463 0.000000\n0.000000 0.000000 4.046385\nSm Mn Co Cu\n1 1 3 1\ndirect\n0.666667 0.333333 0.000000 Sm\n0.333333 0.666667 0.000000 Mn\n0.668702 0.834351 0.500000 Co\n0.165649 0.834351 0.500000 Co\n0.165649 0.331298 0.500000 Co\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 6,
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],
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"density": 8.44952121520048,
"density_atomic": 0.06850882997716544,
"volume": 87.5799514018828,
"volume_molar": 8.790313251601626,
"formula_full": "Sm1 Mn1 Co3 Cu1",
"formula_reduced": "SmMnCo3Cu",
"formula_anonymous": "ABCD3",
"energy": -39.35788787,
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"updated_at": "2021-11-28T01:34:38.246000Z",
"spacegroup": 187
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{
"id": "mp-760408",
"created_at": "2022-09-04T14:39:40.024300Z",
"structure_string": "Li2 Zn2 O4\n1.0\n-2.095553 2.095553 4.285954\n2.095553 -2.095553 4.285954\n2.095553 2.095553 -4.285954\nLi Zn O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.482532 0.982532 0.500000 O\n0.267468 0.267468 0.000000 O\n0.732532 0.732532 0.000000 O\n0.017468 0.517468 0.500000 O\n",
"nsites": 8,
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"elements": [
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"Zn",
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],
"chemical_system": "Li-O-Zn",
"density": 4.603220267018856,
"density_atomic": 0.1062637630978112,
"volume": 75.28436568387237,
"volume_molar": 5.667163089694913,
"formula_full": "Li2 Zn2 O4",
"formula_reduced": "LiZnO2",
"formula_anonymous": "ABC2",
"energy": -39.25515713,
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"spacegroup": 141
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{
"id": "mp-1344248",
"created_at": "2022-09-04T14:39:34.502452Z",
"structure_string": "Ca1 Cr2 P4 O14\n1.0\n-6.349521 0.000000 0.000000\n2.381735 5.976892 0.000000\n-0.106179 -0.811036 -7.076513\nCa Cr P O\n1 2 4 14\ndirect\n0.694421 0.714738 0.378779 Ca\n0.741500 0.129995 0.799709 Cr\n0.254327 0.874418 0.198759 Cr\n0.849476 0.664640 0.880552 P\n0.154064 0.334533 0.114604 P\n0.747482 0.214943 0.383157 P\n0.257744 0.789887 0.616606 P\n0.938545 0.748875 0.088923 O\n0.047694 0.256214 0.917465 O\n0.743392 0.815562 0.803997 O\n0.266319 0.183399 0.182084 O\n0.694296 0.416885 0.868877 O\n0.316155 0.584753 0.139402 O\n0.368785 0.631535 0.541563 O\n0.644865 0.379799 0.455444 O\n0.846112 0.122998 0.539064 O\n0.126374 0.842468 0.452263 O\n0.949964 0.337069 0.252687 O\n0.412287 0.003549 0.737873 O\n0.587843 0.001540 0.256841 O\n0.061532 0.665174 0.756039 O\n",
"nsites": 21,
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{
"id": "mp-1178384",
"created_at": "2022-09-04T14:39:38.046491Z",
"structure_string": "Eu4 Ni2 O8\n1.0\n2.692983 -6.112327 0.000000\n2.692983 6.112327 0.000000\n0.000000 0.000000 5.397043\nEu Ni O\n4 2 8\ndirect\n0.359896 0.640104 0.992241 Eu\n0.140104 0.859896 0.492241 Eu\n0.859896 0.140104 0.507759 Eu\n0.640104 0.359896 0.007759 Eu\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.755693 0.744307 0.750000 O\n0.744307 0.755693 0.250000 O\n0.327332 0.672668 0.520571 O\n0.172668 0.827332 0.020571 O\n0.827332 0.172668 0.979429 O\n0.672668 0.327332 0.479429 O\n0.244307 0.255693 0.250000 O\n0.255693 0.244307 0.750000 O\n",
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"volume": 177.67489441312645,
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"formula_full": "Eu4 Ni2 O8",
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"formula_anonymous": "AB2C4",
"energy": -127.59218891,
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"spacegroup": 64
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{
"id": "mp-755971",
"created_at": "2022-09-04T14:39:30.553436Z",
"structure_string": "Li2 Mn3 Te1 O8\n1.0\n6.238711 0.077650 0.055369\n3.186597 5.365180 0.054373\n3.186978 1.839442 5.039163\nLi Mn Te O\n2 3 1 8\ndirect\n0.139670 0.139678 0.139674 Li\n0.860325 0.860324 0.860327 Li\n0.999989 0.499998 0.500008 Mn\n0.500010 0.000008 0.499991 Mn\n0.500027 0.499984 0.999996 Mn\n0.499998 0.500001 0.500000 Te\n0.273409 0.273372 0.273401 O\n0.274256 0.274247 0.722783 O\n0.274242 0.722802 0.274243 O\n0.722775 0.274250 0.274261 O\n0.277220 0.725752 0.725741 O\n0.725753 0.277200 0.725758 O\n0.725738 0.725755 0.277218 O\n0.726586 0.726630 0.726601 O\n",
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],
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"density": 4.339349040580027,
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"volume": 166.19030211890333,
"volume_molar": 7.148724230764014,
"formula_full": "Li2 Mn3 Te1 O8",
"formula_reduced": "Li2Mn3TeO8",
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"energy": -101.86881383,
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{
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"structure_string": "Ta2 Ni1 N6 F12\n1.0\n0.000000 6.485726 6.485726\n6.485726 0.000000 6.485726\n6.485726 6.485726 0.000000\nTa Ni N F\n2 1 6 12\ndirect\n0.750000 0.750000 0.750000 Ta\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Ni\n0.656313 0.656313 0.343687 N\n0.343687 0.656313 0.343687 N\n0.656313 0.343687 0.343687 N\n0.343687 0.343687 0.656313 N\n0.656313 0.343687 0.656313 N\n0.343687 0.656313 0.656313 N\n0.898396 0.898396 0.601604 F\n0.601604 0.898396 0.601604 F\n0.898396 0.601604 0.601604 F\n0.601604 0.601604 0.898396 F\n0.898396 0.601604 0.898396 F\n0.601604 0.898396 0.898396 F\n0.101604 0.101604 0.398396 F\n0.398396 0.101604 0.398396 F\n0.101604 0.398396 0.398396 F\n0.398396 0.398396 0.101604 F\n0.101604 0.398396 0.101604 F\n0.398396 0.101604 0.101604 F\n",
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{
"id": "mp-1194573",
"created_at": "2022-09-04T14:39:30.720598Z",
"structure_string": "K1 Fe1 H24 C14 N8\n1.0\n-4.660015 -4.660015 6.394265\n-4.660015 4.660015 -6.394265\n4.660015 -4.660015 -6.394265\nK Fe H C N\n1 1 24 14 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Fe\n0.398177 0.684918 0.981386 H\n0.601823 0.583209 0.286741 H\n0.296467 0.981386 0.583209 H\n0.703533 0.286741 0.684918 H\n0.601823 0.315082 0.018614 H\n0.398177 0.416791 0.713259 H\n0.703533 0.018614 0.416791 H\n0.296467 0.713259 0.315082 H\n0.558034 0.918829 0.106755 H\n0.441966 0.548721 0.360795 H\n0.187927 0.106755 0.548721 H\n0.812073 0.360795 0.918829 H\n0.441966 0.081171 0.893245 H\n0.558034 0.451279 0.639205 H\n0.812073 0.893245 0.451279 H\n0.187927 0.639205 0.081171 H\n0.666655 0.793671 0.141068 H\n0.333345 0.474413 0.127016 H\n0.347397 0.141068 0.474413 H\n0.652603 0.127016 0.793671 H\n0.333345 0.206329 0.858932 H\n0.666655 0.525587 0.872985 H\n0.652603 0.858932 0.525587 H\n0.347397 0.872985 0.206329 H\n0.962953 0.626451 0.336502 C\n0.037047 0.373549 0.663498 C\n0.710051 0.336502 0.373549 C\n0.289949 0.663498 0.626451 C\n0.000000 0.348602 0.348602 C\n0.000000 0.651398 0.651398 C\n0.532966 0.789866 0.108159 C\n0.467034 0.575193 0.256901 C\n0.318293 0.108159 0.575193 C\n0.681707 0.256901 0.789866 C\n0.467034 0.210134 0.891841 C\n0.532966 0.424807 0.743099 C\n0.681707 0.891841 0.424807 C\n0.318293 0.743099 0.210134 C\n0.000000 0.256457 0.256457 N\n0.000000 0.743543 0.743543 N\n0.941487 0.704742 0.236745 N\n0.058513 0.295258 0.763255 N\n0.532003 0.236745 0.295258 N\n0.467997 0.763255 0.704742 N\n0.500000 0.750000 0.250000 N\n0.500000 0.250000 0.750000 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"Fe",
"H",
"C",
"N"
],
"chemical_system": "C-Fe-H-K-N",
"density": 1.193888254679919,
"density_atomic": 0.08642034303188634,
"volume": 555.4247798147427,
"volume_molar": 6.968429595075806,
"formula_full": "K1 Fe1 H24 C14 N8",
"formula_reduced": "KFeH24(C7N4)2",
"formula_anonymous": "ABC8D14E24",
"energy": -291.72858394,
"energy_per_atom": -6.0776788320833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.84058394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.635000Z",
"spacegroup": 87
}
]
}