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{
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"results": [
{
"id": "mp-1186523",
"created_at": "2022-09-04T14:39:40.989009Z",
"structure_string": "Pm3 Nd1\n1.0\n-2.588655 2.588655 5.194085\n2.588655 -2.588655 5.194085\n2.588655 2.588655 -5.194085\nPm Nd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pm\n0.250000 0.750000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Nd\n",
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"volume": 139.22505310050448,
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"formula_full": "Pm3 Nd1",
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{
"id": "mp-1210332",
"created_at": "2022-09-04T14:39:41.119216Z",
"structure_string": "Na6 Tm2 Br12\n1.0\n7.709898 0.000000 0.000000\n0.000000 7.374974 0.000000\n0.000000 7.372186 10.894229\nNa Tm Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.062033 0.729461 0.755726 Na\n0.937967 0.270539 0.244274 Na\n0.562033 0.270539 0.744274 Na\n0.437967 0.729461 0.255726 Na\n0.500000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.803522 0.755416 0.576968 Br\n0.196478 0.244584 0.423032 Br\n0.303522 0.244584 0.923032 Br\n0.696478 0.755416 0.076968 Br\n0.434416 0.896092 0.736513 Br\n0.565584 0.103908 0.263487 Br\n0.934416 0.103908 0.763487 Br\n0.065584 0.896092 0.236513 Br\n0.321366 0.625855 0.563284 Br\n0.678634 0.374145 0.436716 Br\n0.821366 0.374145 0.936716 Br\n0.178634 0.625855 0.063284 Br\n",
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"formula_full": "Na6 Tm2 Br12",
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"updated_at": "2021-11-28T01:34:30.026000Z",
"spacegroup": 14
},
{
"id": "mp-769211",
"created_at": "2022-09-04T14:39:41.272293Z",
"structure_string": "Tb4 Pb4 O14\n1.0\n0.000000 5.400302 5.400302\n5.400302 0.000000 5.400302\n5.400302 5.400302 0.000000\nTb Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.125000 Tb\n0.625000 0.625000 0.625000 Pb\n0.125000 0.625000 0.625000 Pb\n0.625000 0.125000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.275480 0.724520 0.724520 O\n0.525480 0.974520 0.974520 O\n0.724520 0.275480 0.724520 O\n0.724520 0.724520 0.275480 O\n0.000000 0.000000 0.000000 O\n0.275480 0.724520 0.275480 O\n0.275480 0.275480 0.724520 O\n0.974520 0.525480 0.974520 O\n0.974520 0.974520 0.525480 O\n0.250000 0.250000 0.250000 O\n0.525480 0.525480 0.974520 O\n0.525480 0.974520 0.525480 O\n0.724520 0.275480 0.275480 O\n0.974520 0.525480 0.525480 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 8.901521065189955,
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"formula_full": "Tb4 Pb4 O14",
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"formula_anonymous": "A2B2C7",
"energy": -158.79314716,
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"updated_at": "2021-11-28T01:34:24.911000Z",
"spacegroup": 227
},
{
"id": "mp-1181559",
"created_at": "2022-09-04T14:39:40.844309Z",
"structure_string": "H80 N16 O16\n1.0\n6.944194 0.000000 0.000000\n0.000000 6.998035 0.000000\n0.000000 0.000000 19.292906\nH N O\n80 16 16\ndirect\n0.471216 0.335853 0.536096 H\n0.528784 0.164147 0.036096 H\n0.028784 0.835853 0.463904 H\n0.971216 0.664147 0.963904 H\n0.528784 0.664147 0.463904 H\n0.471216 0.835853 0.963904 H\n0.971216 0.164147 0.536096 H\n0.028784 0.335853 0.036096 H\n0.635086 0.170584 0.545058 H\n0.364914 0.329416 0.045058 H\n0.864914 0.670584 0.454942 H\n0.135086 0.829416 0.954942 H\n0.364914 0.829416 0.454942 H\n0.635086 0.670584 0.954942 H\n0.135086 0.329416 0.545058 H\n0.864914 0.170584 0.045058 H\n0.657491 0.332995 0.482861 H\n0.342509 0.167005 0.982861 H\n0.842509 0.832995 0.517139 H\n0.157491 0.667005 0.017139 H\n0.342509 0.667005 0.517139 H\n0.657491 0.832995 0.017139 H\n0.157491 0.167005 0.482861 H\n0.842509 0.332995 0.982861 H\n0.754434 0.666551 0.625610 H\n0.245566 0.833449 0.125610 H\n0.745566 0.166551 0.374390 H\n0.254434 0.333449 0.874390 H\n0.245566 0.333449 0.374390 H\n0.754434 0.166551 0.874390 H\n0.254434 0.833449 0.625610 H\n0.745566 0.666551 0.125610 H\n0.736294 0.455913 0.593358 H\n0.263706 0.044087 0.093358 H\n0.763706 0.955913 0.406642 H\n0.236294 0.544087 0.906642 H\n0.263706 0.544087 0.406642 H\n0.736294 0.955913 0.906642 H\n0.236294 0.044087 0.593358 H\n0.763706 0.455913 0.093358 H\n0.541780 0.411617 0.695888 H\n0.458220 0.088383 0.195888 H\n0.958220 0.911617 0.304112 H\n0.041780 0.588383 0.804112 H\n0.458220 0.588383 0.304112 H\n0.541780 0.911617 0.804112 H\n0.041780 0.088383 0.695888 H\n0.958220 0.411617 0.195888 H\n0.374751 0.387229 0.756584 H\n0.625249 0.112771 0.256584 H\n0.125249 0.887229 0.243416 H\n0.874751 0.612771 0.743416 H\n0.625249 0.612771 0.243416 H\n0.374751 0.887229 0.743416 H\n0.874751 0.112771 0.756584 H\n0.125249 0.387229 0.256584 H\n0.386159 0.233681 0.691427 H\n0.613841 0.266319 0.191427 H\n0.113841 0.733681 0.308573 H\n0.886159 0.766319 0.808573 H\n0.613841 0.766319 0.308573 H\n0.386159 0.733681 0.808573 H\n0.886159 0.266319 0.691427 H\n0.113841 0.233681 0.191427 H\n0.055193 0.571222 0.620768 H\n0.944807 0.928778 0.120768 H\n0.444807 0.071222 0.379232 H\n0.555193 0.428778 0.879232 H\n0.944807 0.428778 0.379232 H\n0.055193 0.071222 0.879232 H\n0.555193 0.928778 0.620768 H\n0.444807 0.571222 0.120768 H\n0.264921 0.514739 0.650722 H\n0.735079 0.985261 0.150722 H\n0.235079 0.014739 0.349278 H\n0.764921 0.485261 0.849278 H\n0.735079 0.485261 0.349278 H\n0.264921 0.014739 0.849278 H\n0.764921 0.985261 0.650722 H\n0.235079 0.514739 0.150722 H\n0.616159 0.312443 0.533419 N\n0.383841 0.187557 0.033419 N\n0.883841 0.812443 0.466581 N\n0.116159 0.687557 0.966581 N\n0.383841 0.687557 0.466581 N\n0.616159 0.812443 0.966581 N\n0.116159 0.187557 0.533419 N\n0.883841 0.312443 0.033419 N\n0.401163 0.374654 0.704529 N\n0.598837 0.125346 0.204529 N\n0.098837 0.874654 0.295471 N\n0.901163 0.625346 0.795471 N\n0.598837 0.625346 0.295471 N\n0.401163 0.874654 0.795471 N\n0.901163 0.125346 0.704529 N\n0.098837 0.374654 0.204529 N\n0.802514 0.532675 0.631331 O\n0.197486 0.967325 0.131331 O\n0.697486 0.032675 0.368669 O\n0.302514 0.467325 0.868669 O\n0.197486 0.467325 0.368669 O\n0.802514 0.032675 0.868669 O\n0.302514 0.967325 0.631331 O\n0.697486 0.532675 0.131331 O\n0.195629 0.592751 0.613559 O\n0.804371 0.907249 0.113559 O\n0.304371 0.092751 0.386441 O\n0.695629 0.407249 0.886441 O\n0.804371 0.407249 0.386441 O\n0.195629 0.092751 0.886441 O\n0.695629 0.907249 0.613559 O\n0.304371 0.592751 0.113559 O\n",
"nsites": 112,
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"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 0.9931376686713694,
"density_atomic": 0.11945997482736448,
"volume": 937.5525163290455,
"volume_molar": 5.041136806451528,
"formula_full": "H80 N16 O16",
"formula_reduced": "H5NO",
"formula_anonymous": "ABC5",
"energy": -572.82449626,
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"updated_at": "2021-11-28T01:34:27.451000Z",
"spacegroup": 61
},
{
"id": "mp-1002183",
"created_at": "2022-09-04T14:39:40.849629Z",
"structure_string": "Tc1 B1\n1.0\n2.733406 0.000000 0.000000\n0.000000 2.733406 0.000000\n0.000000 0.000000 2.733406\nTc B\n1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 B\n",
"nsites": 2,
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"elements": [
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"density": 8.847273823092936,
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"volume": 20.42266578255929,
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"formula_full": "Tc1 B1",
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"spacegroup": 221
},
{
"id": "mp-1232372",
"created_at": "2022-09-04T14:39:40.853791Z",
"structure_string": "Sc2 B2 C2\n1.0\n1.459371 -2.527705 0.000000\n1.459371 2.527705 0.000000\n0.000000 0.000000 7.320827\nSc B C\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
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{
"id": "mp-1211452",
"created_at": "2022-09-04T14:39:40.856201Z",
"structure_string": "La8 S8 Br8\n1.0\n7.025456 0.000000 0.000000\n0.000000 7.219371 0.000000\n0.000000 0.000000 14.104822\nLa S Br\n8 8 8\ndirect\n0.258628 0.967446 0.907631 La\n0.741372 0.032554 0.092369 La\n0.241372 0.467446 0.092369 La\n0.741372 0.532554 0.407631 La\n0.758628 0.532554 0.907631 La\n0.258628 0.467446 0.592369 La\n0.758628 0.032554 0.592369 La\n0.241372 0.967446 0.407631 La\n0.999000 0.742374 0.523661 S\n0.001000 0.257626 0.476339 S\n0.501000 0.242374 0.476339 S\n0.001000 0.757626 0.023661 S\n0.499000 0.757626 0.523661 S\n0.999000 0.242374 0.976339 S\n0.499000 0.257626 0.976339 S\n0.501000 0.742374 0.023661 S\n0.178713 0.599847 0.797797 Br\n0.821287 0.400153 0.202203 Br\n0.321287 0.099847 0.202203 Br\n0.821287 0.900153 0.297797 Br\n0.678713 0.900153 0.797797 Br\n0.178713 0.099847 0.702203 Br\n0.678713 0.400153 0.702203 Br\n0.321287 0.599847 0.297797 Br\n",
"nsites": 24,
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"elements": [
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"spacegroup": 61
},
{
"id": "mp-1197100",
"created_at": "2022-09-04T14:39:40.855972Z",
"structure_string": "Ca16 Si12 H8 O44\n1.0\n4.598479 -5.233738 0.000000\n4.598479 5.233738 0.000000\n0.000000 0.000000 20.780538\nCa Si H O\n16 12 8 44\ndirect\n0.155633 0.965108 0.854191 Ca\n0.965108 0.155633 0.145809 Ca\n0.155633 0.965108 0.645809 Ca\n0.965108 0.155633 0.354191 Ca\n0.533523 0.345259 0.863132 Ca\n0.345259 0.533523 0.136868 Ca\n0.533523 0.345259 0.636868 Ca\n0.345259 0.533523 0.363132 Ca\n0.849598 0.620444 0.750000 Ca\n0.620444 0.849598 0.250000 Ca\n0.621784 0.621784 0.000000 Ca\n0.621784 0.621784 0.500000 Ca\n0.785395 0.115059 0.750000 Ca\n0.115059 0.785395 0.250000 Ca\n0.214818 0.214818 0.000000 Ca\n0.214818 0.214818 0.500000 Ca\n0.638812 0.876532 0.873248 Si\n0.876532 0.638812 0.126752 Si\n0.638812 0.876532 0.626752 Si\n0.876532 0.638812 0.373248 Si\n0.120062 0.692585 0.996461 Si\n0.692585 0.120062 0.003539 Si\n0.120062 0.692585 0.503539 Si\n0.692585 0.120062 0.496461 Si\n0.048961 0.449237 0.873885 Si\n0.449237 0.048961 0.126115 Si\n0.048961 0.449237 0.626115 Si\n0.449237 0.048961 0.373885 Si\n0.318029 0.645931 0.848478 H\n0.645931 0.318029 0.151522 H\n0.318029 0.645931 0.651522 H\n0.645931 0.318029 0.348478 H\n0.228240 0.193932 0.750000 H\n0.193932 0.228240 0.250000 H\n0.421403 0.503025 0.750000 H\n0.503025 0.421403 0.250000 H\n0.571798 0.287114 0.974652 O\n0.287114 0.571798 0.025348 O\n0.571798 0.287114 0.525348 O\n0.287114 0.571798 0.474652 O\n0.190596 0.899103 0.963750 O\n0.899103 0.190596 0.036250 O\n0.190596 0.899103 0.536250 O\n0.899103 0.190596 0.463750 O\n0.986119 0.551118 0.941981 O\n0.551118 0.986119 0.058019 O\n0.986119 0.551118 0.558019 O\n0.551118 0.986119 0.441981 O\n0.717315 0.953233 0.946770 O\n0.953233 0.717315 0.053230 O\n0.717315 0.953233 0.553230 O\n0.953233 0.717315 0.446770 O\n0.191440 0.287481 0.889654 O\n0.287481 0.191440 0.110346 O\n0.191440 0.287481 0.610346 O\n0.287481 0.191440 0.389654 O\n0.506009 0.023360 0.838559 O\n0.023360 0.506009 0.161441 O\n0.506009 0.023360 0.661441 O\n0.023360 0.506009 0.338559 O\n0.860988 0.376359 0.830209 O\n0.376359 0.860988 0.169791 O\n0.860988 0.376359 0.669791 O\n0.376359 0.860988 0.330209 O\n0.827430 0.865641 0.826355 O\n0.865641 0.827430 0.173645 O\n0.827430 0.865641 0.673645 O\n0.865641 0.827430 0.326355 O\n0.521314 0.662169 0.888149 O\n0.662169 0.521314 0.111851 O\n0.521314 0.662169 0.611851 O\n0.662169 0.521314 0.388149 O\n0.179266 0.627154 0.830537 O\n0.627154 0.179266 0.169463 O\n0.179266 0.627154 0.669463 O\n0.627154 0.179266 0.330537 O\n0.122181 0.087911 0.750000 O\n0.087911 0.122181 0.250000 O\n0.533451 0.431777 0.750000 O\n0.431777 0.533451 0.250000 O\n",
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"elements": [
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"H",
"O"
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"chemical_system": "Ca-H-O-Si",
"density": 2.8060976341669304,
"density_atomic": 0.07997919315632768,
"volume": 1000.2601532079932,
"volume_molar": 7.529634299047126,
"formula_full": "Ca16 Si12 H8 O44",
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