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{
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{
"id": "mp-755736",
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"structure_string": "Li5 Nb2 Ni3 O10\n1.0\n5.210764 0.000000 0.000000\n0.900295 5.141006 0.000000\n2.516236 2.117488 7.160002\nLi Nb Ni O\n5 2 3 10\ndirect\n0.506218 0.776498 0.397420 Li\n0.506795 0.581144 0.800764 Li\n0.000000 0.500000 0.500000 Li\n0.493205 0.418856 0.199236 Li\n0.493782 0.223502 0.602580 Li\n0.012816 0.898928 0.691905 Nb\n0.987184 0.101072 0.308095 Nb\n0.500000 0.000000 0.000000 Ni\n0.996453 0.301104 0.900319 Ni\n0.003547 0.698896 0.099681 Ni\n0.240041 0.952462 0.850768 O\n0.763430 0.661656 0.943554 O\n0.755098 0.848623 0.549256 O\n0.240181 0.773527 0.246454 O\n0.235636 0.567293 0.654347 O\n0.764364 0.432707 0.345653 O\n0.759819 0.226473 0.753546 O\n0.244902 0.151377 0.450744 O\n0.236570 0.338344 0.056446 O\n0.759959 0.047538 0.149232 O\n",
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{
"id": "mp-1366800",
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"structure_string": "Pr2 Mn4 O12\n1.0\n5.357021 0.000000 0.000000\n0.000000 5.416702 0.000000\n0.000000 0.000000 7.617481\nPr Mn O\n2 4 12\ndirect\n0.013302 0.710504 0.000000 Pr\n0.513302 0.289496 0.500000 Pr\n0.009836 0.237707 0.753444 Mn\n0.009836 0.237707 0.246556 Mn\n0.509836 0.762293 0.253444 Mn\n0.509836 0.762293 0.746556 Mn\n0.058709 0.251824 0.500000 O\n0.216012 0.962611 0.781232 O\n0.216012 0.962611 0.218768 O\n0.275872 0.471974 0.219311 O\n0.275872 0.471974 0.780689 O\n0.434812 0.746073 0.500000 O\n0.558709 0.748176 0.000000 O\n0.716012 0.037389 0.718768 O\n0.716012 0.037389 0.281232 O\n0.775872 0.528026 0.719311 O\n0.775872 0.528026 0.280689 O\n0.934812 0.253927 0.000000 O\n",
"nsites": 18,
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"density": 5.21031090256446,
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"volume": 221.03938930308124,
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"formula_full": "Pr2 Mn4 O12",
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"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:34:39.086000Z",
"spacegroup": 31
},
{
"id": "mp-1106111",
"created_at": "2022-09-04T14:39:22.377004Z",
"structure_string": "Ni10 Ge6\n1.0\n-3.332607 0.000000 5.422839\n-5.444090 -3.360780 0.000000\n5.444090 -3.360780 0.000000\nNi Ge\n10 6\ndirect\n0.602685 0.894650 0.748547 Ni\n0.397315 0.748547 0.894650 Ni\n0.900573 0.262843 0.415329 Ni\n0.099427 0.415329 0.262843 Ni\n0.237020 0.589029 0.075129 Ni\n0.762980 0.075129 0.589029 Ni\n0.173941 0.169670 0.828937 Ni\n0.826059 0.828937 0.169670 Ni\n0.342001 0.995584 0.338310 Ni\n0.657999 0.338310 0.995584 Ni\n0.000000 0.977537 0.977537 Ge\n0.294742 0.367991 0.664018 Ge\n0.705258 0.664018 0.367991 Ge\n0.500000 0.199264 0.199264 Ge\n0.199919 0.802298 0.492864 Ge\n0.800081 0.492864 0.802298 Ge\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ge-Ni",
"density": 8.558678052665478,
"density_atomic": 0.08063022950600757,
"volume": 198.43674138131877,
"volume_molar": 7.468837428462616,
"formula_full": "Ni10 Ge6",
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"formula_anonymous": "A3B5",
"energy": -90.50464815,
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"updated_at": "2021-11-28T01:34:31.487000Z",
"spacegroup": 5
},
{
"id": "mp-1225212",
"created_at": "2022-09-04T14:39:35.307010Z",
"structure_string": "Fe4 Se3 Br1\n1.0\n-2.625452 2.625452 5.563964\n2.625452 -2.625452 5.563964\n2.625452 2.625452 -5.563964\nFe Se Br\n4 3 1\ndirect\n0.248691 0.248691 0.496717 Fe\n0.751975 0.751975 0.503283 Fe\n0.248691 0.751975 0.000000 Fe\n0.751975 0.248691 0.000000 Fe\n0.875772 0.875772 0.000000 Se\n0.623549 0.123549 0.500000 Se\n0.123549 0.623549 0.500000 Se\n0.375797 0.375797 0.000000 Br\n",
"nsites": 8,
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"elements": [
"Fe",
"Se",
"Br"
],
"chemical_system": "Br-Fe-Se",
"density": 5.846854225228858,
"density_atomic": 0.05214798344161692,
"volume": 153.40957544324843,
"volume_molar": 11.548175715638518,
"formula_full": "Fe4 Se3 Br1",
"formula_reduced": "Fe4Se3Br",
"formula_anonymous": "AB3C4",
"energy": -47.41198957,
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"spacegroup": 107
},
{
"id": "mp-973965",
"created_at": "2022-09-04T14:39:22.361232Z",
"structure_string": "Nd6 Ag2\n1.0\n3.557858 -6.162390 0.000000\n3.557858 6.162390 0.000000\n0.000000 0.000000 5.435673\nNd Ag\n6 2\ndirect\n0.175139 0.350279 0.250000 Nd\n0.649721 0.824861 0.250000 Nd\n0.175139 0.824861 0.250000 Nd\n0.824861 0.649721 0.750000 Nd\n0.350279 0.175139 0.750000 Nd\n0.824861 0.175139 0.750000 Nd\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"chemical_system": "Ag-Nd",
"density": 7.532330474408394,
"density_atomic": 0.033563626382525476,
"volume": 238.35326698086203,
"volume_molar": 17.942461554557642,
"formula_full": "Nd6 Ag2",
"formula_reduced": "Nd3Ag",
"formula_anonymous": "AB3",
"energy": -34.13145406,
"energy_per_atom": -4.2664317575,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.903000Z",
"spacegroup": 194
},
{
"id": "mp-1220468",
"created_at": "2022-09-04T14:39:22.204895Z",
"structure_string": "Nb6 Sn1 Te8\n1.0\n5.367085 -9.296064 0.000000\n5.367085 9.296064 0.000000\n0.000000 0.000000 3.671390\nNb Sn Te\n6 1 8\ndirect\n0.386378 0.897027 0.749699 Nb\n0.102973 0.489351 0.749699 Nb\n0.510649 0.613622 0.749699 Nb\n0.613622 0.102973 0.250301 Nb\n0.897027 0.510649 0.250301 Nb\n0.489351 0.386378 0.250301 Nb\n0.000000 0.000000 0.500000 Sn\n0.061083 0.729724 0.750979 Te\n0.270276 0.331358 0.750979 Te\n0.668642 0.938917 0.750979 Te\n0.938917 0.270276 0.249021 Te\n0.729724 0.668642 0.249021 Te\n0.331358 0.061083 0.249021 Te\n0.666667 0.333333 0.749559 Te\n0.333333 0.666667 0.250441 Te\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Sn",
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],
"chemical_system": "Nb-Sn-Te",
"density": 7.691651678911394,
"density_atomic": 0.040944273006925706,
"volume": 366.3516017847662,
"volume_molar": 14.708139423995528,
"formula_full": "Nb6 Sn1 Te8",
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"formula_anonymous": "AB6C8",
"energy": -98.71085661,
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"updated_at": "2021-11-28T01:34:35.663000Z",
"spacegroup": 147
},
{
"id": "mp-504985",
"created_at": "2022-09-04T14:39:35.262315Z",
"structure_string": "Ba4 Ga8 Pt8\n1.0\n6.470474 0.000000 0.000000\n0.000000 8.470812 0.000000\n0.000000 1.183544 8.605336\nBa Ga Pt\n4 8 8\ndirect\n0.890372 0.502171 0.766245 Ba\n0.390372 0.997829 0.233755 Ba\n0.609628 0.002171 0.766245 Ba\n0.109628 0.497829 0.233755 Ba\n0.845926 0.808092 0.440023 Ga\n0.078613 0.874211 0.924053 Ga\n0.654074 0.308092 0.440023 Ga\n0.154074 0.191908 0.559977 Ga\n0.578613 0.625789 0.075947 Ga\n0.921387 0.125789 0.075947 Ga\n0.345926 0.691908 0.559977 Ga\n0.421387 0.374211 0.924053 Ga\n0.904486 0.104901 0.372800 Pt\n0.095514 0.895099 0.627200 Pt\n0.169484 0.173427 0.853599 Pt\n0.404486 0.395099 0.627200 Pt\n0.330516 0.673427 0.853599 Pt\n0.830516 0.826573 0.146401 Pt\n0.669484 0.326573 0.146401 Pt\n0.595514 0.604901 0.372800 Pt\n",
"nsites": 20,
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"elements": [
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"density": 9.39220435330071,
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"volume": 471.6599187827797,
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"updated_at": "2021-11-28T01:34:24.974000Z",
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{
"id": "mp-1193759",
"created_at": "2022-09-04T14:39:35.286568Z",
"structure_string": "Nd6 Mn16 Ni7\n1.0\n0.000000 6.192819 6.192819\n6.192819 0.000000 6.192819\n6.192819 6.192819 0.000000\nNd Mn Ni\n6 16 7\ndirect\n0.704816 0.704816 0.295184 Nd\n0.295184 0.704816 0.295184 Nd\n0.704816 0.295184 0.295184 Nd\n0.295184 0.295184 0.704816 Nd\n0.704816 0.295184 0.704816 Nd\n0.295184 0.704816 0.704816 Nd\n0.879733 0.879733 0.360801 Mn\n0.879733 0.360801 0.879733 Mn\n0.360801 0.879733 0.879733 Mn\n0.879733 0.879733 0.879733 Mn\n0.120267 0.120267 0.639199 Mn\n0.120267 0.639199 0.120267 Mn\n0.639199 0.120267 0.120267 Mn\n0.120267 0.120267 0.120267 Mn\n0.677536 0.677536 0.967392 Mn\n0.677536 0.967392 0.677536 Mn\n0.967392 0.677536 0.677536 Mn\n0.677536 0.677536 0.677536 Mn\n0.322464 0.322464 0.032608 Mn\n0.322464 0.032608 0.322464 Mn\n0.032608 0.322464 0.322464 Mn\n0.322464 0.322464 0.322464 Mn\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n",
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"formula_full": "Nd6 Mn16 Ni7",
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"energy": -214.50703167,
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{
"id": "mp-1201168",
"created_at": "2022-09-04T14:39:35.288773Z",
"structure_string": "Tb8 Au48\n1.0\n10.534372 0.000000 0.000000\n0.000000 10.534372 0.000000\n0.000000 0.000000 9.914043\nTb Au\n8 48\ndirect\n0.325719 0.825719 0.037753 Tb\n0.674281 0.825719 0.537753 Tb\n0.325719 0.174281 0.537753 Tb\n0.674281 0.174281 0.037753 Tb\n0.174281 0.674281 0.462247 Tb\n0.825719 0.674281 0.962247 Tb\n0.174281 0.325719 0.962247 Tb\n0.825719 0.325719 0.462247 Tb\n0.930278 0.762883 0.670523 Au\n0.069722 0.762883 0.170523 Au\n0.930278 0.237117 0.170523 Au\n0.069722 0.237117 0.670523 Au\n0.262883 0.430278 0.670523 Au\n0.262883 0.569722 0.170523 Au\n0.737117 0.430278 0.170523 Au\n0.737117 0.569722 0.670523 Au\n0.569722 0.737117 0.829477 Au\n0.430278 0.737117 0.329477 Au\n0.569722 0.262883 0.329477 Au\n0.430278 0.262883 0.829477 Au\n0.237117 0.069722 0.829477 Au\n0.237117 0.930278 0.329477 Au\n0.762883 0.069722 0.329477 Au\n0.762883 0.930278 0.829477 Au\n0.873246 0.049784 0.605527 Au\n0.126754 0.049784 0.105527 Au\n0.873246 0.950216 0.105527 Au\n0.126754 0.950216 0.605527 Au\n0.549784 0.373246 0.605527 Au\n0.549784 0.626754 0.105527 Au\n0.450216 0.373246 0.105527 Au\n0.450216 0.626754 0.605527 Au\n0.626754 0.450216 0.894473 Au\n0.373246 0.450216 0.394473 Au\n0.626754 0.549784 0.394473 Au\n0.373246 0.549784 0.894473 Au\n0.950216 0.126754 0.894473 Au\n0.950216 0.873246 0.394473 Au\n0.049784 0.126754 0.394473 Au\n0.049784 0.873246 0.894473 Au\n0.396682 0.896682 0.570763 Au\n0.603318 0.896682 0.070763 Au\n0.396682 0.103318 0.070763 Au\n0.603318 0.103318 0.570763 Au\n0.103318 0.603318 0.929237 Au\n0.896682 0.603318 0.429237 Au\n0.103318 0.396682 0.429237 Au\n0.896682 0.396682 0.929237 Au\n0.500000 0.000000 0.317211 Au\n0.500000 0.000000 0.817211 Au\n0.000000 0.500000 0.182789 Au\n0.000000 0.500000 0.682789 Au\n0.250000 0.750000 0.750000 Au\n0.750000 0.750000 0.250000 Au\n0.250000 0.250000 0.250000 Au\n0.750000 0.250000 0.750000 Au\n",
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{
"id": "mp-1187480",
"created_at": "2022-09-04T14:39:35.290286Z",
"structure_string": "Yb1 Pt1 O3\n1.0\n3.965363 0.000000 0.000000\n0.000000 3.965363 0.000000\n0.000000 0.000000 3.965363\nYb Pt O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1214658",
"created_at": "2022-09-04T14:39:35.302586Z",
"structure_string": "Ba12 Na4 V4 Sb4 O34\n1.0\n3.003934 -5.202966 0.000000\n3.003934 5.202966 0.000000\n0.000000 0.000000 30.449631\nBa Na V Sb O\n12 4 4 4 34\ndirect\n0.333333 0.666667 0.177830 Ba\n0.666667 0.333333 0.822170 Ba\n0.666667 0.333333 0.677830 Ba\n0.333333 0.666667 0.322170 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.591347 Ba\n0.666667 0.333333 0.408653 Ba\n0.666667 0.333333 0.091347 Ba\n0.333333 0.666667 0.908653 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.124623 Na\n0.000000 0.000000 0.875377 Na\n0.000000 0.000000 0.624623 Na\n0.000000 0.000000 0.375377 Na\n0.333333 0.666667 0.052159 V\n0.666667 0.333333 0.947841 V\n0.666667 0.333333 0.552159 V\n0.333333 0.666667 0.447841 V\n0.333333 0.666667 0.702441 Sb\n0.666667 0.333333 0.297559 Sb\n0.666667 0.333333 0.202441 Sb\n0.333333 0.666667 0.797559 Sb\n0.333333 0.666667 0.504673 O\n0.666667 0.333333 0.495327 O\n0.666667 0.333333 0.004673 O\n0.333333 0.666667 0.995327 O\n0.172779 0.345558 0.669941 O\n0.827221 0.654442 0.330059 O\n0.654442 0.827221 0.669941 O\n0.827221 0.654442 0.169941 O\n0.345558 0.172779 0.330059 O\n0.172779 0.345558 0.830059 O\n0.172779 0.827221 0.669941 O\n0.345558 0.172779 0.169941 O\n0.827221 0.172779 0.330059 O\n0.654442 0.827221 0.830059 O\n0.827221 0.172779 0.169941 O\n0.172779 0.827221 0.830059 O\n0.518424 0.036849 0.250000 O\n0.481576 0.963151 0.750000 O\n0.963151 0.481576 0.250000 O\n0.036849 0.518424 0.750000 O\n0.518424 0.481576 0.250000 O\n0.481576 0.518424 0.750000 O\n0.176185 0.352370 0.072616 O\n0.823815 0.647630 0.927384 O\n0.647630 0.823815 0.072616 O\n0.823815 0.647630 0.572616 O\n0.352370 0.176185 0.927384 O\n0.176185 0.352370 0.427384 O\n0.176185 0.823815 0.072616 O\n0.352370 0.176185 0.572616 O\n0.823815 0.176185 0.927384 O\n0.647630 0.823815 0.427384 O\n0.823815 0.176185 0.572616 O\n0.176185 0.823815 0.427384 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
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"V",
"Sb",
"O"
],
"chemical_system": "Ba-Na-O-Sb-V",
"density": 5.1896048856352985,
"density_atomic": 0.06093609076376131,
"volume": 951.8168834436061,
"volume_molar": 9.882715948003293,
"formula_full": "Ba12 Na4 V4 Sb4 O34",
"formula_reduced": "Ba6Na2V2Sb2O17",
"formula_anonymous": "A2B2C2D6E17",
"energy": -407.47908591,
"energy_per_atom": -7.025501481206896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.32108591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.804000Z",
"spacegroup": 194
},
{
"id": "mp-1094648",
"created_at": "2022-09-04T14:39:35.315303Z",
"structure_string": "Mg3 Ga3\n1.0\n1.591371 -7.619114 0.000000\n1.591371 7.619114 0.000000\n0.000000 0.000000 4.995052\nMg Ga\n3 3\ndirect\n0.997450 0.002550 0.000000 Mg\n0.672676 0.327324 0.000000 Mg\n0.440557 0.559443 0.500000 Mg\n0.331951 0.668049 0.000000 Ga\n0.111351 0.888649 0.500000 Ga\n0.779348 0.220652 0.500000 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 3.8670664086773097,
"density_atomic": 0.04953422012458052,
"volume": 121.12838326534187,
"volume_molar": 12.157536234251953,
"formula_full": "Mg3 Ga3",
"formula_reduced": "MgGa",
"formula_anonymous": "AB",
"energy": -14.27711785,
"energy_per_atom": -2.3795196416666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.27711785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0180642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.385000Z",
"spacegroup": 38
}
]
}