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{
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{
"id": "mp-13254",
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{
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"structure_string": "Sb8 Se12\n1.0\n3.964236 0.000000 0.000000\n0.000000 14.310917 0.000000\n0.000000 0.000000 13.050215\nSb Se\n8 12\ndirect\n0.750000 0.737052 0.106414 Sb\n0.750000 0.762948 0.606414 Sb\n0.250000 0.262948 0.893586 Sb\n0.250000 0.237052 0.393586 Sb\n0.750000 0.614846 0.345723 Sb\n0.250000 0.385154 0.654277 Sb\n0.250000 0.114846 0.154277 Sb\n0.750000 0.885154 0.845723 Sb\n0.750000 0.432159 0.785602 Se\n0.750000 0.707867 0.794688 Se\n0.250000 0.292133 0.205312 Se\n0.250000 0.567841 0.214398 Se\n0.750000 0.792133 0.294688 Se\n0.250000 0.207867 0.705312 Se\n0.750000 0.147198 0.959831 Se\n0.250000 0.932159 0.714398 Se\n0.750000 0.352802 0.459831 Se\n0.750000 0.067841 0.285602 Se\n0.250000 0.647198 0.540169 Se\n0.250000 0.852802 0.040169 Se\n",
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"spacegroup": 62
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{
"id": "mp-1067833",
"created_at": "2022-09-04T14:40:53.627632Z",
"structure_string": "Sn1 I3\n1.0\n6.015188 0.000000 0.000000\n0.000000 6.015188 0.000000\n0.000000 0.000000 6.015188\nSn I\n1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.000000 I\n",
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"spacegroup": 221
},
{
"id": "mp-1021361",
"created_at": "2022-09-04T14:40:51.751849Z",
"structure_string": "Mg12 Ti2 Cd2\n1.0\n4.974379 0.000000 0.000000\n0.000000 6.345126 0.000000\n0.000000 0.000000 10.947935\nMg Ti Cd\n12 2 2\ndirect\n0.000000 0.252012 0.082226 Mg\n0.000000 0.747988 0.082226 Mg\n0.000000 0.500000 0.834727 Mg\n0.500000 0.244809 0.914747 Mg\n0.500000 0.755191 0.914747 Mg\n0.500000 0.500000 0.667037 Mg\n0.000000 0.752012 0.582226 Mg\n0.000000 0.247988 0.582226 Mg\n0.000000 0.000000 0.334727 Mg\n0.500000 0.744809 0.414747 Mg\n0.500000 0.255191 0.414747 Mg\n0.500000 0.000000 0.167037 Mg\n0.000000 0.500000 0.332579 Ti\n0.000000 0.000000 0.832579 Ti\n0.500000 0.500000 0.171710 Cd\n0.500000 0.000000 0.671710 Cd\n",
"nsites": 16,
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"formula_full": "Mg12 Ti2 Cd2",
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{
"id": "mp-1190514",
"created_at": "2022-09-04T14:40:51.772547Z",
"structure_string": "Sm2 Fe17 H3\n1.0\n4.756939 -4.322063 0.000000\n4.756939 4.322063 0.000000\n0.829995 0.000000 6.373367\nSm Fe H\n2 17 3\ndirect\n0.655585 0.655585 0.655585 Sm\n0.344415 0.344415 0.344415 Sm\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.716119 0.283881 0.000000 Fe\n0.000000 0.716119 0.283881 Fe\n0.283881 0.000000 0.716119 Fe\n0.000000 0.283881 0.716119 Fe\n0.716119 0.000000 0.283881 Fe\n0.283881 0.716119 0.000000 Fe\n0.341206 0.341206 0.847633 Fe\n0.847633 0.341206 0.341206 Fe\n0.341206 0.847633 0.341206 Fe\n0.658794 0.658794 0.152367 Fe\n0.152367 0.658794 0.658794 Fe\n0.658794 0.152367 0.658794 Fe\n0.902462 0.902462 0.902462 Fe\n0.097538 0.097538 0.097538 Fe\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n",
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"density": 7.939996040707035,
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"formula_full": "Sm2 Fe17 H3",
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"energy": -165.03142985,
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"updated_at": "2021-11-28T01:35:00.309000Z",
"spacegroup": 166
},
{
"id": "mp-1212698",
"created_at": "2022-09-04T14:40:51.889623Z",
"structure_string": "Eu2 Zr2 F12\n1.0\n3.840959 -5.550206 0.000000\n3.840959 5.550206 0.000000\n0.000000 0.000000 5.388467\nEu Zr F\n2 2 12\ndirect\n0.250000 0.750000 0.461481 Eu\n0.750000 0.250000 0.538519 Eu\n0.750000 0.750000 0.000000 Zr\n0.250000 0.250000 0.000000 Zr\n0.683342 0.940049 0.261468 F\n0.316658 0.059951 0.738532 F\n0.816658 0.559951 0.261468 F\n0.559951 0.816658 0.738532 F\n0.183342 0.440049 0.738532 F\n0.440049 0.183342 0.261468 F\n0.940049 0.683342 0.738532 F\n0.059951 0.316658 0.261468 F\n0.424040 0.575960 0.157671 F\n0.575960 0.424040 0.842329 F\n0.075960 0.924040 0.157671 F\n0.924040 0.075960 0.842329 F\n",
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"elements": [
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"volume": 229.7439042152661,
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"formula_full": "Eu2 Zr2 F12",
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{
"id": "mp-1389909",
"created_at": "2022-09-04T14:40:51.905789Z",
"structure_string": "Sb1 F5\n1.0\n-1.854094 2.291637 4.608123\n1.854094 -2.291637 4.608123\n1.854094 2.291637 -4.608123\nSb F\n1 5\ndirect\n0.000000 0.000000 0.000000 Sb\n0.765967 0.500000 0.265967 F\n0.234033 0.500000 0.734033 F\n0.203911 0.203911 0.000000 F\n0.796089 0.796089 0.000000 F\n0.500000 0.000000 0.500000 F\n",
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"volume": 78.31800717565794,
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"formula_full": "Sb1 F5",
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{
"id": "mp-1221868",
"created_at": "2022-09-04T14:40:51.909399Z",
"structure_string": "Mn1 Co1 Cu4 Sn2 S8\n1.0\n5.435364 0.000000 0.000000\n-2.715052 6.097594 0.000000\n-2.715077 -1.258433 9.731470\nMn Co Cu Sn S\n1 1 4 2 8\ndirect\n0.374994 0.625022 0.124706 Mn\n0.874919 0.125014 0.625188 Co\n0.623666 0.373494 0.873263 Cu\n0.126117 0.876391 0.376614 Cu\n0.997145 0.000393 0.998473 Cu\n0.502738 0.499663 0.501458 Cu\n0.251020 0.750284 0.747986 Sn\n0.748728 0.249746 0.252050 Sn\n0.424055 0.307332 0.050721 S\n0.918563 0.821295 0.553504 S\n0.205940 0.577533 0.321327 S\n0.713795 0.080441 0.812179 S\n0.307253 0.414390 0.683289 S\n0.829199 0.930487 0.186070 S\n0.043833 0.685341 0.941895 S\n0.558036 0.183174 0.451276 S\n",
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{
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"created_at": "2022-09-04T14:40:51.909503Z",
"structure_string": "Nb8 O10\n1.0\n6.745633 0.000000 0.000000\n0.000000 6.745633 0.000000\n0.000000 0.000000 4.855567\nNb O\n8 10\ndirect\n0.296148 0.000000 0.296096 Nb\n0.500000 0.203852 0.796096 Nb\n0.796148 0.500000 0.203904 Nb\n0.500000 0.796148 0.796096 Nb\n0.203852 0.500000 0.203904 Nb\n0.000000 0.703852 0.703904 Nb\n0.703852 0.000000 0.296096 Nb\n0.000000 0.296148 0.703904 Nb\n0.286169 0.286169 0.500000 O\n0.286169 0.713831 0.500000 O\n0.000000 0.000000 0.500000 O\n0.713831 0.286169 0.500000 O\n0.786169 0.786169 0.000000 O\n0.713831 0.713831 0.500000 O\n0.213831 0.786169 0.000000 O\n0.786169 0.213831 0.000000 O\n0.213831 0.213831 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"structure_string": "Li6 Si4 Ni4 O16\n1.0\n10.449541 0.000000 -0.075882\n0.000000 5.026472 0.000000\n-0.043472 0.000000 6.561785\nLi Si Ni O\n6 4 4 16\ndirect\n0.161562 0.177645 0.116913 Li\n0.340427 0.689736 0.618766 Li\n0.417749 0.295896 0.366719 Li\n0.661562 0.322355 0.116913 Li\n0.840427 0.810264 0.618766 Li\n0.917749 0.204104 0.366719 Li\n0.088519 0.691808 0.369336 Si\n0.410247 0.177372 0.863811 Si\n0.588519 0.808192 0.369336 Si\n0.910247 0.322628 0.863811 Si\n0.160198 0.174086 0.631012 Ni\n0.338864 0.693777 0.105986 Ni\n0.660198 0.325914 0.631012 Ni\n0.838864 0.806223 0.105986 Ni\n0.062773 0.232324 0.855054 O\n0.095795 0.359101 0.391735 O\n0.164777 0.817596 0.571327 O\n0.163345 0.789478 0.168668 O\n0.332614 0.296844 0.656096 O\n0.347584 0.294646 0.075274 O\n0.396271 0.857311 0.856888 O\n0.439471 0.704281 0.367589 O\n0.562773 0.267676 0.855054 O\n0.595795 0.140899 0.391735 O\n0.664777 0.682404 0.571327 O\n0.663345 0.710522 0.168668 O\n0.832614 0.203156 0.656096 O\n0.847584 0.205354 0.075274 O\n0.896271 0.642689 0.856888 O\n0.939471 0.795719 0.367589 O\n",
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{
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"structure_string": "Li4 Mn6 P8 O28\n1.0\n7.999288 0.000000 0.000000\n0.000000 7.470532 0.000000\n0.000000 3.348741 9.250052\nLi Mn P O\n4 6 8 28\ndirect\n0.580150 0.708809 0.853372 Li\n0.919850 0.708809 0.353372 Li\n0.080150 0.291191 0.646628 Li\n0.419850 0.291191 0.146628 Li\n0.000000 0.000000 0.500000 Mn\n0.622008 0.801749 0.521035 Mn\n0.500000 0.000000 0.000000 Mn\n0.877992 0.801749 0.021035 Mn\n0.122008 0.198251 0.978965 Mn\n0.377992 0.198251 0.478965 Mn\n0.795383 0.116240 0.194704 P\n0.704617 0.116240 0.694704 P\n0.050414 0.398996 0.220572 P\n0.550414 0.601004 0.279428 P\n0.449586 0.398996 0.720572 P\n0.949586 0.601004 0.779428 P\n0.204617 0.883760 0.805296 P\n0.295383 0.883760 0.305296 P\n0.295978 0.011414 0.144091 O\n0.915767 0.034294 0.107923 O\n0.624510 0.155933 0.123757 O\n0.204022 0.011414 0.644091 O\n0.584233 0.034294 0.607923 O\n0.869357 0.317197 0.191981 O\n0.704022 0.988586 0.855909 O\n0.084233 0.965706 0.892077 O\n0.375490 0.844067 0.876243 O\n0.795978 0.988586 0.355909 O\n0.415767 0.965706 0.392077 O\n0.130643 0.682803 0.808019 O\n0.828730 0.622808 0.893562 O\n0.124510 0.844067 0.376243 O\n0.891463 0.720564 0.624803 O\n0.495288 0.604557 0.703647 O\n0.369357 0.682803 0.308019 O\n0.671270 0.622808 0.393562 O\n0.608537 0.720564 0.124803 O\n0.995288 0.395443 0.796353 O\n0.004712 0.604557 0.203647 O\n0.391463 0.279436 0.875197 O\n0.328730 0.377192 0.606438 O\n0.630643 0.317197 0.691981 O\n0.504712 0.395443 0.296353 O\n0.108537 0.279436 0.375197 O\n0.875490 0.155933 0.623757 O\n0.171270 0.377192 0.106438 O\n",
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"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1637248877365534,
"density_atomic": 0.08321675833224552,
"volume": 552.7732745409711,
"volume_molar": 7.2366923209822875,
"formula_full": "Li4 Mn6 P8 O28",
"formula_reduced": "Li2Mn3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -364.99959222,
"energy_per_atom": -7.934773743913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.75559222,
"band_gap": 3.7499,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0047404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.065000Z",
"spacegroup": 14
},
{
"id": "mp-1014",
"created_at": "2022-09-04T14:40:51.875841Z",
"structure_string": "Zr4 Mn8\n1.0\n2.465959 -4.271167 0.000000\n2.465959 4.271167 0.000000\n0.000000 0.000000 8.251413\nZr Mn\n4 8\ndirect\n0.333333 0.666667 0.064159 Zr\n0.666667 0.333333 0.564159 Zr\n0.666667 0.333333 0.935841 Zr\n0.333333 0.666667 0.435841 Zr\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.169522 0.339043 0.750000 Mn\n0.830478 0.169522 0.250000 Mn\n0.830478 0.660957 0.250000 Mn\n0.169522 0.830478 0.750000 Mn\n0.660957 0.830478 0.750000 Mn\n0.339043 0.169522 0.250000 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"Mn"
],
"chemical_system": "Mn-Zr",
"density": 7.684765669087496,
"density_atomic": 0.06903836877873115,
"volume": 173.81638952768643,
"volume_molar": 8.722889701089315,
"formula_full": "Zr4 Mn8",
"formula_reduced": "ZrMn2",
"formula_anonymous": "AB2",
"energy": -109.70767433,
"energy_per_atom": -9.142306194166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.70767433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2514615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.021000Z",
"spacegroup": 194
}
]
}