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{
"id": "mp-1017516",
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{
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"structure_string": "Th3 B2 C3\n1.0\n3.794539 0.000000 0.000000\n0.000000 3.726283 0.000000\n0.000000 1.604723 9.104557\nTh B C\n3 2 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.623868 0.697076 Th\n0.500000 0.376132 0.302924 Th\n0.000000 0.144686 0.559073 B\n0.000000 0.855314 0.440927 B\n0.500000 0.500000 0.000000 C\n0.000000 0.118680 0.724143 C\n0.000000 0.881320 0.275857 C\n",
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},
{
"id": "mp-1211691",
"created_at": "2022-09-04T14:40:27.033406Z",
"structure_string": "K8 Tb4 F20\n1.0\n6.696101 0.000000 0.000000\n0.000000 7.329765 0.000000\n0.000000 0.000000 11.024859\nK Tb F\n8 4 20\ndirect\n0.528228 0.497446 0.827742 K\n0.471772 0.502554 0.172258 K\n0.028228 0.502554 0.672258 K\n0.471772 0.997446 0.172258 K\n0.971772 0.497446 0.327742 K\n0.528228 0.002554 0.827742 K\n0.971772 0.002554 0.327742 K\n0.028228 0.997446 0.672258 K\n0.564864 0.750000 0.501510 Tb\n0.435136 0.250000 0.498490 Tb\n0.064864 0.250000 0.998490 Tb\n0.935136 0.750000 0.001510 Tb\n0.834660 0.750000 0.808405 F\n0.165340 0.250000 0.191595 F\n0.334660 0.250000 0.691595 F\n0.665340 0.750000 0.308404 F\n0.366696 0.750000 0.662366 F\n0.633304 0.250000 0.337634 F\n0.866696 0.250000 0.837634 F\n0.133304 0.750000 0.162366 F\n0.894716 0.750000 0.512687 F\n0.105284 0.250000 0.487313 F\n0.394716 0.250000 0.987313 F\n0.605284 0.750000 0.012687 F\n0.643943 0.033480 0.578974 F\n0.356057 0.966520 0.421026 F\n0.143943 0.966520 0.921026 F\n0.356057 0.533480 0.421026 F\n0.856057 0.033480 0.078974 F\n0.643943 0.466520 0.578974 F\n0.856057 0.466520 0.078974 F\n0.143943 0.533480 0.921026 F\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.076722376961061,
"density_atomic": 0.059137762371572054,
"volume": 541.1094149781803,
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"formula_full": "K8 Tb4 F20",
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"energy": -186.24279169,
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"updated_at": "2021-11-28T01:35:02.944000Z",
"spacegroup": 62
},
{
"id": "mp-30800",
"created_at": "2022-09-04T14:40:27.054035Z",
"structure_string": "Nd2 Zn4\n1.0\n-2.303974 3.729949 3.780886\n2.303974 -3.729949 3.780886\n2.303974 3.729949 -3.780886\nNd Zn\n2 4\ndirect\n0.211076 0.461076 0.750000 Nd\n0.788924 0.538924 0.250000 Nd\n0.220379 0.165388 0.054991 Zn\n0.779621 0.834612 0.945009 Zn\n0.610397 0.165388 0.445009 Zn\n0.389603 0.834612 0.554991 Zn\n",
"nsites": 6,
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"elements": [
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"density": 7.028659264216473,
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"volume": 129.96728351432253,
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"formula_full": "Nd2 Zn4",
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"updated_at": "2021-11-28T01:34:55.964000Z",
"spacegroup": 74
},
{
"id": "mp-28538",
"created_at": "2022-09-04T14:40:30.788371Z",
"structure_string": "Si4 H12 I4\n1.0\n8.878450 0.000000 0.000000\n0.000000 4.902214 0.000000\n0.000000 2.765898 10.689839\nSi H I\n4 12 4\ndirect\n0.926102 0.561195 0.709894 Si\n0.426102 0.438805 0.790106 Si\n0.073898 0.438805 0.290106 Si\n0.573898 0.561195 0.209894 Si\n0.841079 0.341828 0.801947 H\n0.341079 0.658172 0.698053 H\n0.158921 0.658172 0.198053 H\n0.658921 0.341828 0.301947 H\n0.027130 0.435489 0.631139 H\n0.527130 0.564511 0.868861 H\n0.972870 0.564511 0.368861 H\n0.472870 0.435489 0.131139 H\n0.491915 0.754939 0.271096 H\n0.991915 0.245061 0.228904 H\n0.508085 0.245061 0.728904 H\n0.008085 0.754939 0.771096 H\n0.736837 0.851637 0.568520 I\n0.236837 0.148363 0.931480 I\n0.263163 0.148363 0.431480 I\n0.763163 0.851637 0.068520 I\n",
"nsites": 20,
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"elements": [
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"chemical_system": "H-I-Si",
"density": 2.2558150778664583,
"density_atomic": 0.04298623535368907,
"volume": 465.265214211963,
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"formula_full": "Si4 H12 I4",
"formula_reduced": "SiH3I",
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"updated_at": "2021-11-28T01:35:03.510000Z",
"spacegroup": 14
},
{
"id": "mp-1221228",
"created_at": "2022-09-04T14:40:27.060820Z",
"structure_string": "Na3 Tb1 Ti2 Nb2 O12\n1.0\n5.444023 0.000000 0.000000\n0.071614 5.594253 0.000000\n0.009308 0.018375 7.781138\nNa Tb Ti Nb O\n3 1 2 2 12\ndirect\n0.491392 0.528584 0.748533 Na\n0.004005 0.019482 0.749659 Na\n0.507663 0.464586 0.250135 Na\n0.991360 0.935191 0.250188 Tb\n0.489998 0.981568 0.008982 Ti\n0.004325 0.475447 0.492254 Ti\n0.494423 0.992512 0.512387 Nb\n0.003512 0.476809 0.987620 Nb\n0.204873 0.803649 0.977325 O\n0.292512 0.302989 0.536395 O\n0.803844 0.211744 0.447033 O\n0.719274 0.734549 0.052837 O\n0.801037 0.209647 0.053650 O\n0.723034 0.732482 0.447977 O\n0.203073 0.802300 0.523969 O\n0.299290 0.299529 0.961305 O\n0.566369 0.982992 0.753330 O\n0.919012 0.487847 0.746955 O\n0.404635 0.029456 0.246221 O\n0.076371 0.528636 0.253244 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Na3 Tb1 Ti2 Nb2 O12",
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"formula_anonymous": "AB2C2D3E12",
"energy": -166.697779,
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"updated_at": "2021-11-28T01:34:57.028000Z",
"spacegroup": 1
},
{
"id": "mp-780425",
"created_at": "2022-09-04T14:40:27.061071Z",
"structure_string": "Tm8 H24 O24\n1.0\n6.162161 0.000000 0.000000\n0.000000 10.518706 0.000000\n0.000000 9.951637 10.566112\nTm H O\n8 24 24\ndirect\n0.464065 0.169450 0.832327 Tm\n0.474337 0.663741 0.834288 Tm\n0.974337 0.336259 0.665712 Tm\n0.964065 0.830550 0.667673 Tm\n0.035935 0.169450 0.332327 Tm\n0.025663 0.663741 0.334288 Tm\n0.525663 0.336259 0.165712 Tm\n0.535935 0.830550 0.167673 Tm\n0.627484 0.704988 0.998954 H\n0.793292 0.920594 0.965367 H\n0.851082 0.230838 0.900676 H\n0.071506 0.700633 0.907139 H\n0.772806 0.492746 0.796784 H\n0.152892 0.984412 0.812978 H\n0.272806 0.507254 0.703216 H\n0.652892 0.015588 0.687022 H\n0.351082 0.769162 0.599324 H\n0.571506 0.299367 0.592861 H\n0.872516 0.704988 0.498954 H\n0.293292 0.079406 0.534633 H\n0.706708 0.920594 0.465367 H\n0.127484 0.295012 0.501046 H\n0.428494 0.700633 0.407139 H\n0.648918 0.230838 0.400676 H\n0.347108 0.984412 0.312978 H\n0.727194 0.492746 0.296784 H\n0.847108 0.015588 0.187022 H\n0.227194 0.507254 0.203216 H\n0.928494 0.299367 0.092861 H\n0.148918 0.769162 0.099324 H\n0.206708 0.079406 0.034633 H\n0.372516 0.295012 0.001046 H\n0.389035 0.388290 0.000459 O\n0.638564 0.908915 0.984099 O\n0.778399 0.294506 0.819773 O\n0.149265 0.777214 0.826517 O\n0.766910 0.594830 0.787455 O\n0.155840 0.079860 0.810824 O\n0.266910 0.405170 0.712545 O\n0.278399 0.705494 0.680227 O\n0.655840 0.920140 0.689176 O\n0.649265 0.222786 0.673483 O\n0.889035 0.611710 0.499541 O\n0.138564 0.091085 0.515901 O\n0.861436 0.908915 0.484099 O\n0.110965 0.388290 0.500459 O\n0.350735 0.777214 0.326517 O\n0.344160 0.079860 0.310824 O\n0.721601 0.294506 0.319773 O\n0.733090 0.594830 0.287455 O\n0.844160 0.920140 0.189176 O\n0.233090 0.405170 0.212545 O\n0.850735 0.222786 0.173483 O\n0.221601 0.705494 0.180227 O\n0.361436 0.091085 0.015901 O\n0.610965 0.611710 0.999541 O\n",
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"formula_full": "Tm8 H24 O24",
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"spacegroup": 14
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{
"id": "mp-1112242",
"created_at": "2022-09-04T14:40:27.766820Z",
"structure_string": "K2 Y1 Cu1 F6\n1.0\n6.256553 -0.000000 -0.000000\n3.128277 5.418334 -0.000000\n3.128277 1.806111 5.108455\nK Y Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.253975 0.746025 0.253975 F\n0.746025 0.746025 0.253975 F\n0.746025 0.253975 0.746025 F\n0.746025 0.253975 0.253975 F\n0.253975 0.746025 0.746025 F\n0.253975 0.253975 0.746025 F\n",
"nsites": 10,
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"elements": [
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"volume": 173.17710389122024,
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"formula_full": "K2 Y1 Cu1 F6",
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"energy": -55.6089685,
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"updated_at": "2021-11-28T01:34:57.637000Z",
"spacegroup": 225
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{
"id": "mp-1112673",
"created_at": "2022-09-04T14:40:30.874663Z",
"structure_string": "Cs2 Li1 Sb1 I6\n1.0\n0.000000 6.053899 6.053899\n6.053899 0.000000 6.053899\n6.053899 6.053899 0.000000\nCs Li Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.749251 0.250749 0.250749 I\n0.250749 0.250749 0.749251 I\n0.250749 0.749251 0.749251 I\n0.250749 0.749251 0.250749 I\n0.749251 0.250749 0.749251 I\n0.749251 0.749251 0.250749 I\n",
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"volume": 443.74708084344314,
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"formula_full": "Cs2 Li1 Sb1 I6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1094590",
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"structure_string": "Li5 Mg1\n1.0\n1.562293 -2.705971 0.000000\n1.562293 2.705971 0.000000\n0.000000 0.000000 14.599611\nLi Mg\n5 1\ndirect\n0.666667 0.333333 0.170634 Li\n0.000000 0.000000 0.335235 Li\n0.666667 0.333333 0.500000 Li\n0.000000 0.000000 0.664765 Li\n0.666667 0.333333 0.829366 Li\n0.000000 0.000000 0.000000 Mg\n",
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{
"id": "mp-555994",
"created_at": "2022-09-04T14:40:27.006859Z",
"structure_string": "Sr6 Li2 Cr2 N8 O1\n1.0\n6.211386 0.000000 0.000000\n2.354487 6.454023 0.000000\n1.957235 0.370159 7.335237\nSr Li Cr N O\n6 2 2 8 1\ndirect\n0.199872 0.379402 0.301979 Sr\n0.292825 0.864556 0.070382 Sr\n0.700057 0.188004 0.468009 Sr\n0.299943 0.811996 0.531991 Sr\n0.707175 0.135444 0.929618 Sr\n0.800128 0.620598 0.698021 Sr\n0.225395 0.509660 0.908311 Li\n0.774605 0.490340 0.091689 Li\n0.788236 0.787961 0.250783 Cr\n0.211764 0.212039 0.749217 Cr\n0.533550 0.011384 0.265466 N\n0.987011 0.820084 0.364852 N\n0.715083 0.568596 0.357549 N\n0.922537 0.744678 0.020518 N\n0.284917 0.431404 0.642451 N\n0.466450 0.988616 0.734534 N\n0.077463 0.255322 0.979482 N\n0.012989 0.179916 0.635148 N\n0.500000 0.500000 0.000000 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"Li",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-Li-N-O-Sr",
"density": 4.357472993359089,
"density_atomic": 0.06461307692511979,
"volume": 294.05812111407624,
"volume_molar": 9.32031261563208,
"formula_full": "Sr6 Li2 Cr2 N8 O1",
"formula_reduced": "Sr6Li2Cr2N8O",
"formula_anonymous": "AB2C2D6E8",
"energy": -123.91448337,
"energy_per_atom": -6.521814914210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.34148337,
"band_gap": 1.8288,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.262000Z",
"spacegroup": 2
},
{
"id": "mp-1008923",
"created_at": "2022-09-04T14:40:30.786284Z",
"structure_string": "Cu1 N1\n1.0\n2.606986 0.000000 0.000000\n0.000000 2.606986 0.000000\n0.000000 0.000000 2.606986\nCu N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 N\n",
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"elements": [
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],
"chemical_system": "Cu-N",
"density": 7.268251106171348,
"density_atomic": 0.11287919377537002,
"volume": 17.718057093674915,
"volume_molar": 5.335031690591342,
"formula_full": "Cu1 N1",
"formula_reduced": "CuN",
"formula_anonymous": "AB",
"energy": -9.99471429,
"energy_per_atom": -4.997357145,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.63371429,
"band_gap": 0.0,
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"total_magnetization": 0.0043015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.023000Z",
"spacegroup": 221
}
]
}