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{
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"results": [
{
"id": "mp-768373",
"created_at": "2022-09-04T14:48:05.418356Z",
"structure_string": "Ba8 Y4 Br28\n1.0\n14.432055 0.000000 0.000000\n0.000000 7.595062 0.000000\n0.000000 1.579587 13.183789\nBa Y Br\n8 4 28\ndirect\n0.544348 0.769195 0.744002 Ba\n0.136301 0.735135 0.624741 Ba\n0.785505 0.747400 0.125055 Ba\n0.368987 0.701726 0.233184 Ba\n0.868987 0.298274 0.766816 Ba\n0.285505 0.252600 0.874945 Ba\n0.636301 0.264865 0.375259 Ba\n0.044348 0.230805 0.255998 Ba\n0.844950 0.813211 0.547135 Y\n0.076149 0.795321 0.044394 Y\n0.576149 0.204679 0.955606 Y\n0.344950 0.186789 0.452865 Y\n0.705991 0.962320 0.890155 Br\n0.437210 0.941139 0.983703 Br\n0.497191 0.958066 0.502345 Br\n0.151393 0.884067 0.855580 Br\n0.233178 0.910219 0.394266 Br\n0.771312 0.892708 0.355969 Br\n0.914824 0.791222 0.744299 Br\n0.010482 0.772235 0.244554 Br\n0.336110 0.616214 0.727306 Br\n0.587055 0.622770 0.224456 Br\n0.701515 0.570315 0.607304 Br\n0.705220 0.479467 0.902703 Br\n0.954614 0.518470 0.529596 Br\n0.450715 0.465208 0.988994 Br\n0.950715 0.534792 0.011006 Br\n0.454614 0.481530 0.470404 Br\n0.205220 0.520533 0.097297 Br\n0.201515 0.429685 0.392696 Br\n0.087055 0.377230 0.775544 Br\n0.836110 0.383786 0.272694 Br\n0.510482 0.227765 0.755446 Br\n0.414824 0.208778 0.255701 Br\n0.271312 0.107292 0.644031 Br\n0.733178 0.089781 0.605734 Br\n0.651393 0.115933 0.144420 Br\n0.997191 0.041934 0.497655 Br\n0.937210 0.058861 0.016297 Br\n0.205991 0.037680 0.109845 Br\n",
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"elements": [
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"density": 4.241878987422116,
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"volume": 1445.1061273172336,
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"formula_full": "Ba8 Y4 Br28",
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"spacegroup": 4
},
{
"id": "mp-767432",
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"structure_string": "Sr16 V8 O31\n1.0\n-6.918234 0.000000 0.000000\n-0.067374 -11.062510 0.000000\n2.481249 5.397869 10.176698\nSr V O\n16 8 31\ndirect\n0.402803 0.467989 0.194437 Sr\n0.161464 0.603619 0.953950 Sr\n0.597197 0.532011 0.805563 Sr\n0.913294 0.735623 0.706534 Sr\n0.359661 0.661373 0.560508 Sr\n0.161376 0.099240 0.951054 Sr\n0.838624 0.900760 0.048946 Sr\n0.664971 0.857789 0.450699 Sr\n0.097046 0.785282 0.306432 Sr\n0.597373 0.027634 0.807634 Sr\n0.402627 0.972366 0.192366 Sr\n0.902954 0.214718 0.693568 Sr\n0.335029 0.142211 0.549301 Sr\n0.086706 0.264377 0.293466 Sr\n0.640339 0.338627 0.439492 Sr\n0.838536 0.396381 0.046050 Sr\n0.372911 0.812589 0.873957 V\n0.871556 0.566288 0.368861 V\n0.129124 0.938378 0.628187 V\n0.624211 0.688132 0.123617 V\n0.627089 0.187411 0.126043 V\n0.375789 0.311868 0.876383 V\n0.870876 0.061622 0.371813 V\n0.128444 0.433712 0.631139 V\n0.244190 0.624908 0.743750 O\n0.500000 0.500000 0.000000 O\n0.884026 0.483932 0.680218 O\n0.614702 0.771080 0.793175 O\n0.132709 0.852498 0.954085 O\n0.115974 0.516068 0.319782 O\n0.258281 0.877938 0.756201 O\n0.379480 0.719960 0.201508 O\n0.673604 0.589419 0.465548 O\n0.750214 0.620348 0.247661 O\n0.857913 0.641315 0.037858 O\n0.492467 0.745793 0.992813 O\n0.500000 0.000000 0.000000 O\n0.371241 0.897271 0.545164 O\n0.006955 0.739666 0.505043 O\n0.887942 0.981123 0.708241 O\n0.739128 0.864442 0.240453 O\n0.260872 0.135558 0.759547 O\n0.385298 0.228920 0.206825 O\n0.741719 0.122062 0.243799 O\n0.507533 0.254207 0.007187 O\n0.142087 0.358685 0.962142 O\n0.620520 0.280040 0.798492 O\n0.000000 0.000000 0.500000 O\n0.628759 0.102729 0.454836 O\n0.112058 0.018877 0.291759 O\n0.249786 0.379652 0.752339 O\n0.867291 0.147502 0.045915 O\n0.326396 0.410581 0.534452 O\n0.755810 0.375092 0.256250 O\n0.993045 0.260334 0.494957 O\n",
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"elements": [
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],
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"volume": 778.8535619043913,
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"formula_full": "Sr16 V8 O31",
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"formula_anonymous": "A8B16C31",
"energy": -416.79828388,
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"updated_at": "2021-11-28T01:38:29.349000Z",
"spacegroup": 2
},
{
"id": "mp-1246686",
"created_at": "2022-09-04T14:48:05.419384Z",
"structure_string": "Li24 Au8 N16\n1.0\n8.887983 0.000000 0.000000\n5.925322 8.379671 0.000000\n-5.925322 4.189836 7.257008\nLi Au N\n24 8 16\ndirect\n0.295694 0.944721 0.055913 Li\n0.704306 0.740415 0.444087 Li\n0.704306 0.555279 0.760219 Li\n0.295694 0.759585 0.739781 Li\n0.183868 0.760219 0.184502 Li\n0.816132 0.739781 0.000634 Li\n0.183868 0.055913 0.499366 Li\n0.816132 0.444087 0.315498 Li\n0.814864 0.000634 0.759585 Li\n0.814864 0.184502 0.555279 Li\n0.185136 0.315498 0.740415 Li\n0.185136 0.499366 0.944721 Li\n0.704306 0.055279 0.944087 Li\n0.295694 0.259585 0.555913 Li\n0.295694 0.444721 0.239781 Li\n0.704306 0.240415 0.260219 Li\n0.816132 0.239781 0.815498 Li\n0.183868 0.260219 0.999366 Li\n0.816132 0.944087 0.500634 Li\n0.183868 0.555913 0.684502 Li\n0.185136 0.999366 0.240415 Li\n0.185136 0.815498 0.444721 Li\n0.814864 0.684502 0.259585 Li\n0.814864 0.500634 0.055279 Li\n0.320308 0.000000 0.820308 Au\n0.679692 0.820308 0.679692 Au\n0.679692 0.500000 0.500000 Au\n0.320308 0.679692 0.000000 Au\n0.679692 0.000000 0.179692 Au\n0.320308 0.179692 0.320308 Au\n0.320308 0.500000 0.500000 Au\n0.679692 0.320308 0.000000 Au\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.006224 0.750000 N\n0.500000 0.493776 0.250000 N\n0.000000 0.250000 0.756224 N\n0.000000 0.750000 0.743776 N\n0.487553 0.756224 0.493776 N\n0.512447 0.743776 0.006224 N\n0.500000 0.993776 0.250000 N\n0.500000 0.506224 0.750000 N\n0.000000 0.750000 0.243776 N\n0.000000 0.250000 0.256224 N\n0.512447 0.243776 0.506224 N\n0.487553 0.256224 0.993776 N\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Au-Li-N",
"density": 6.0414115823506656,
"density_atomic": 0.08880827867603899,
"volume": 540.4901515442916,
"volume_molar": 6.7810578583196985,
"formula_full": "Li24 Au8 N16",
"formula_reduced": "Li3AuN2",
"formula_anonymous": "AB2C3",
"energy": -204.81959106000005,
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"updated_at": "2021-11-28T01:38:28.535000Z",
"spacegroup": 206
},
{
"id": "mp-1018009",
"created_at": "2022-09-04T14:48:05.435696Z",
"structure_string": "Li2 Mg1 Si1\n1.0\n0.000000 3.184765 3.184765\n3.184765 0.000000 3.184765\n3.184765 3.184765 0.000000\nLi Mg Si\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.7034142665537235,
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"volume": 64.60441094807379,
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"formula_full": "Li2 Mg1 Si1",
"formula_reduced": "Li2MgSi",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:29.011000Z",
"spacegroup": 216
},
{
"id": "mp-1038902",
"created_at": "2022-09-04T14:48:05.435926Z",
"structure_string": "Ce3 Mg1\n1.0\n-1.628095 3.017253 5.512474\n1.628095 -3.017253 5.512474\n1.628095 3.017253 -5.512474\nCe Mg\n3 1\ndirect\n0.152745 0.500000 0.652745 Ce\n0.255445 0.249943 0.005502 Ce\n0.755560 0.750057 0.005502 Ce\n0.669585 0.000000 0.669585 Mg\n",
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"density": 6.816670604224797,
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"formula_full": "Ce3 Mg1",
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{
"id": "mp-567722",
"created_at": "2022-09-04T14:48:05.436561Z",
"structure_string": "Ca14 Nb2 Si4 N18\n1.0\n9.965075 0.000000 0.000000\n0.000000 6.065820 0.000000\n0.000000 0.310293 9.018949\nCa Nb Si N\n14 2 4 18\ndirect\n0.943102 0.430997 0.165650 Ca\n0.077448 0.249676 0.494870 Ca\n0.250000 0.090669 0.801208 Ca\n0.443102 0.569003 0.834350 Ca\n0.577448 0.750324 0.505130 Ca\n0.577897 0.069756 0.830878 Ca\n0.922103 0.069756 0.830878 Ca\n0.422103 0.930244 0.169122 Ca\n0.422552 0.249676 0.494870 Ca\n0.077897 0.930244 0.169122 Ca\n0.922552 0.750324 0.505130 Ca\n0.056898 0.569003 0.834350 Ca\n0.750000 0.909331 0.198792 Ca\n0.556898 0.430997 0.165650 Ca\n0.750000 0.279056 0.438125 Nb\n0.250000 0.720944 0.561875 Nb\n0.250000 0.323457 0.062100 Si\n0.750000 0.459004 0.722323 Si\n0.750000 0.676543 0.937900 Si\n0.250000 0.540996 0.277677 Si\n0.399439 0.232328 0.981806 N\n0.250000 0.246338 0.259052 N\n0.902015 0.114387 0.341840 N\n0.609407 0.366113 0.631072 N\n0.750000 0.557720 0.332660 N\n0.250000 0.619897 0.083744 N\n0.890593 0.366113 0.631072 N\n0.390593 0.633887 0.368928 N\n0.750000 0.380103 0.916256 N\n0.097985 0.885613 0.658160 N\n0.750000 0.753662 0.740948 N\n0.109407 0.633887 0.368928 N\n0.600561 0.767672 0.018194 N\n0.250000 0.442280 0.667340 N\n0.402015 0.885613 0.658160 N\n0.597985 0.114387 0.341840 N\n0.100561 0.232328 0.981806 N\n0.899439 0.767672 0.018194 N\n",
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"formula_full": "Ca14 Nb2 Si4 N18",
"formula_reduced": "Ca7NbSi2N9",
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{
"id": "mp-19838",
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"structure_string": "Pu1 Cr2 Si2\n1.0\n-1.844597 1.844597 5.508128\n1.844597 -1.844597 5.508128\n1.844597 1.844597 -5.508128\nPu Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.608725 0.608725 0.000000 Si\n0.391275 0.391275 0.000000 Si\n",
"nsites": 5,
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"volume": 74.9664613514584,
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"formula_full": "Pu1 Cr2 Si2",
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"updated_at": "2021-11-28T01:38:25.631000Z",
"spacegroup": 139
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{
"id": "mp-1216583",
"created_at": "2022-09-04T14:48:05.439443Z",
"structure_string": "Tl1 P3\n1.0\n-3.051481 -3.051481 0.000000\n0.000000 3.051481 -3.051481\n2.404009 -2.404009 -5.455491\nTl P\n1 3\ndirect\n0.873142 0.746284 0.380574 Tl\n0.365794 0.731589 0.902617 P\n0.022233 0.044466 0.933302 P\n0.488831 0.977662 0.533507 P\n",
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{
"id": "mp-775837",
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"structure_string": "Sc16 O24\n1.0\n5.457871 0.000000 0.000000\n0.000000 9.334568 0.000000\n0.000000 0.000000 9.941017\nSc O\n16 24\ndirect\n0.180375 0.162173 0.870457 Sc\n0.176769 0.853322 0.058243 Sc\n0.170597 0.529929 0.860460 Sc\n0.185012 0.844570 0.646581 Sc\n0.323231 0.353322 0.558243 Sc\n0.329403 0.029929 0.360460 Sc\n0.314988 0.344570 0.146581 Sc\n0.319625 0.662173 0.370457 Sc\n0.685012 0.655430 0.646581 Sc\n0.670597 0.970071 0.860460 Sc\n0.680375 0.337827 0.870457 Sc\n0.676769 0.646678 0.058243 Sc\n0.823231 0.146678 0.558243 Sc\n0.814988 0.155430 0.146581 Sc\n0.829403 0.470071 0.360460 Sc\n0.819625 0.837827 0.370457 Sc\n0.969601 0.017499 0.994034 O\n0.008582 0.324724 0.990466 O\n0.030399 0.982501 0.494034 O\n0.022565 0.671690 0.002072 O\n0.977435 0.328310 0.502072 O\n0.991418 0.675276 0.490466 O\n0.158539 0.165822 0.233620 O\n0.165618 0.493208 0.271242 O\n0.162309 0.838415 0.260328 O\n0.337691 0.338415 0.760328 O\n0.334382 0.993208 0.771242 O\n0.341461 0.665822 0.733620 O\n0.508582 0.175276 0.990466 O\n0.477435 0.171690 0.502072 O\n0.522565 0.828310 0.002072 O\n0.491418 0.824724 0.490466 O\n0.530399 0.517499 0.494034 O\n0.469601 0.482501 0.994034 O\n0.662309 0.661585 0.260328 O\n0.665618 0.006792 0.271242 O\n0.658539 0.334178 0.233620 O\n0.837691 0.161585 0.760328 O\n0.834382 0.506792 0.771242 O\n0.841461 0.834178 0.733620 O\n",
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"formula_full": "Sc16 O24",
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},
{
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"created_at": "2022-09-04T14:48:05.441470Z",
"structure_string": "Sr4 Br8\n1.0\n4.801764 0.000000 0.000000\n0.000000 7.905894 0.000000\n0.000000 0.000000 11.526257\nSr Br\n4 8\ndirect\n0.250000 0.127151 0.831632 Sr\n0.750000 0.872849 0.168368 Sr\n0.250000 0.372849 0.331632 Sr\n0.750000 0.627151 0.668368 Sr\n0.750000 0.624296 0.391240 Br\n0.250000 0.375704 0.608760 Br\n0.250000 0.632498 0.130230 Br\n0.250000 0.124296 0.108760 Br\n0.250000 0.867502 0.630230 Br\n0.750000 0.367502 0.869770 Br\n0.750000 0.875704 0.891240 Br\n0.750000 0.132498 0.369770 Br\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Sr",
"density": 3.75593299772142,
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"volume": 437.56250222776606,
"volume_molar": 21.95885816427851,
"formula_full": "Sr4 Br8",
"formula_reduced": "SrBr2",
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"spacegroup": 62
},
{
"id": "mp-976765",
"created_at": "2022-09-04T14:48:05.453883Z",
"structure_string": "Na3 Au1\n1.0\n-2.552366 2.552367 3.835402\n2.552366 -2.552367 3.835402\n2.552367 2.552367 -3.835402\nNa Au\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Au\n",
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"volume": 99.94407168484499,
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"formula_full": "Na3 Au1",
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},
{
"id": "mp-1195655",
"created_at": "2022-09-04T14:48:05.457343Z",
"structure_string": "Cd4 Cu4 Se8 O24\n1.0\n10.547231 0.000000 0.000000\n0.000000 7.359692 0.000000\n0.000000 0.585050 7.602545\nCd Cu Se O\n4 4 8 24\ndirect\n0.950232 0.513571 0.260538 Cd\n0.450232 0.986429 0.739462 Cd\n0.049768 0.486429 0.739462 Cd\n0.549768 0.013571 0.260538 Cd\n0.917791 0.977023 0.316479 Cu\n0.417791 0.522977 0.683521 Cu\n0.082209 0.022977 0.683521 Cu\n0.582209 0.477023 0.316479 Cu\n0.107959 0.196573 0.053756 Se\n0.607959 0.303427 0.946244 Se\n0.892041 0.803427 0.946244 Se\n0.392041 0.696573 0.053756 Se\n0.779206 0.253520 0.568544 Se\n0.279206 0.246480 0.431456 Se\n0.220794 0.746480 0.431456 Se\n0.720794 0.753520 0.568544 Se\n0.013833 0.169147 0.867073 O\n0.513833 0.330853 0.132927 O\n0.986167 0.830853 0.132927 O\n0.486167 0.669147 0.867073 O\n0.138453 0.424745 0.013449 O\n0.638453 0.075255 0.986551 O\n0.861547 0.575255 0.986551 O\n0.361547 0.924745 0.013449 O\n0.988570 0.212182 0.212557 O\n0.488570 0.287818 0.787443 O\n0.011430 0.787818 0.787443 O\n0.511430 0.712182 0.212557 O\n0.880322 0.071275 0.542955 O\n0.380322 0.428725 0.457045 O\n0.119678 0.928725 0.457045 O\n0.619678 0.571275 0.542955 O\n0.710384 0.278782 0.360005 O\n0.210384 0.221218 0.639995 O\n0.289616 0.721218 0.639995 O\n0.789616 0.778782 0.360005 O\n0.886601 0.432542 0.547598 O\n0.386601 0.067458 0.452402 O\n0.113399 0.567458 0.452402 O\n0.613399 0.932542 0.547598 O\n",
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"elements": [
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"Se",
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],
"chemical_system": "Cd-Cu-O-Se",
"density": 4.838297447058404,
"density_atomic": 0.06778020755646536,
"volume": 590.14277828343,
"volume_molar": 8.884807198300717,
"formula_full": "Cd4 Cu4 Se8 O24",
"formula_reduced": "CdCu(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -217.09238214000004,
"energy_per_atom": -5.427309553500001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:25.197000Z",
"spacegroup": 14
}
]
}