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{
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"results": [
{
"id": "mp-1245908",
"created_at": "2022-09-04T14:40:09.394619Z",
"structure_string": "Ba8 Pt2 N8\n1.0\n6.578197 -0.535131 0.130312\n1.980853 6.194410 0.182598\n1.777716 2.799153 9.404049\nBa Pt N\n8 2 8\ndirect\n0.783728 0.596301 0.148754 Ba\n0.216272 0.403699 0.851246 Ba\n0.703454 0.190176 0.994544 Ba\n0.296546 0.809824 0.005456 Ba\n0.760507 0.378459 0.619299 Ba\n0.239493 0.621541 0.380701 Ba\n0.244355 0.976992 0.622513 Ba\n0.755645 0.023008 0.377487 Ba\n0.747375 0.813184 0.755480 Pt\n0.252625 0.186816 0.244520 Pt\n0.981296 0.664750 0.637313 N\n0.018704 0.335250 0.362687 N\n0.951471 0.930354 0.835550 N\n0.048529 0.069646 0.164450 N\n0.524356 0.632718 0.773891 N\n0.475644 0.367282 0.226109 N\n0.498700 0.920032 0.208028 N\n0.501300 0.079968 0.791972 N\n",
"nsites": 18,
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"elements": [
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],
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"volume": 388.91669861022234,
"volume_molar": 13.011728349695863,
"formula_full": "Ba8 Pt2 N8",
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"updated_at": "2021-11-28T01:34:46.930000Z",
"spacegroup": 2
},
{
"id": "mp-22914",
"created_at": "2022-09-04T14:40:09.408894Z",
"structure_string": "Cu1 Cl1\n1.0\n0.000000 2.702316 2.702316\n2.702316 0.000000 2.702316\n2.702316 2.702316 0.000000\nCu Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 2,
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"elements": [
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu",
"density": 4.165254206627594,
"density_atomic": 0.05067474851697877,
"volume": 39.467388759312584,
"volume_molar": 11.883908526911107,
"formula_full": "Cu1 Cl1",
"formula_reduced": "CuCl",
"formula_anonymous": "AB",
"energy": -7.31826794,
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"band_gap": 0.5646,
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"updated_at": "2021-11-28T01:34:54.633000Z",
"spacegroup": 216
},
{
"id": "mp-559027",
"created_at": "2022-09-04T14:40:09.411542Z",
"structure_string": "Sr4 H48 C16 S16 N8 O32\n1.0\n9.039488 0.000000 0.000000\n0.000000 7.868159 0.000000\n0.000000 6.673831 20.266411\nSr H C S N O\n4 48 16 16 8 32\ndirect\n0.214941 0.794893 0.032604 Sr\n0.714941 0.205107 0.467396 Sr\n0.285059 0.794893 0.532604 Sr\n0.785059 0.205107 0.967396 Sr\n0.791123 0.682851 0.606991 H\n0.748655 0.455026 0.109510 H\n0.572310 0.939534 0.282203 H\n0.870589 0.708985 0.362467 H\n0.524644 0.142691 0.168887 H\n0.556552 0.790729 0.365509 H\n0.960550 0.458208 0.203065 H\n0.594760 0.606409 0.231327 H\n0.475356 0.857309 0.831113 H\n0.595408 0.186101 0.692244 H\n0.661243 0.944593 0.821827 H\n0.338757 0.055407 0.178173 H\n0.405240 0.393591 0.768673 H\n0.251345 0.544974 0.890490 H\n0.039450 0.541792 0.796935 H\n0.927690 0.939534 0.782203 H\n0.629411 0.708985 0.862467 H\n0.161243 0.055407 0.678173 H\n0.918394 0.563029 0.570952 H\n0.370589 0.291015 0.137533 H\n0.460550 0.541792 0.296935 H\n0.975356 0.142691 0.668887 H\n0.418394 0.436971 0.929048 H\n0.095408 0.813899 0.807756 H\n0.081606 0.436971 0.429048 H\n0.904592 0.186101 0.192244 H\n0.838757 0.944593 0.321827 H\n0.943448 0.790729 0.865509 H\n0.448277 0.450953 0.229950 H\n0.751345 0.455026 0.609510 H\n0.072310 0.060466 0.217797 H\n0.708877 0.682851 0.106991 H\n0.539450 0.458208 0.703065 H\n0.551723 0.549047 0.770050 H\n0.948277 0.549047 0.270050 H\n0.024644 0.857309 0.331113 H\n0.427690 0.060466 0.717797 H\n0.581606 0.563029 0.070952 H\n0.404592 0.813899 0.307756 H\n0.129411 0.291015 0.637533 H\n0.208877 0.317149 0.393009 H\n0.056552 0.209271 0.134491 H\n0.905240 0.606409 0.731327 H\n0.051723 0.450953 0.729950 H\n0.443448 0.209271 0.634491 H\n0.094760 0.393591 0.268673 H\n0.291123 0.317149 0.893009 H\n0.248655 0.544974 0.390490 H\n0.976364 0.497946 0.761070 C\n0.197825 0.417399 0.418600 C\n0.476364 0.502054 0.738930 C\n0.503124 0.118696 0.676398 C\n0.496876 0.881304 0.323602 C\n0.413987 0.155294 0.146770 C\n0.697825 0.582601 0.081400 C\n0.802175 0.582601 0.581400 C\n0.996876 0.118696 0.176398 C\n0.302175 0.417399 0.918600 C\n0.913987 0.844706 0.353230 C\n0.086013 0.155294 0.646770 C\n0.523636 0.497946 0.261070 C\n0.003124 0.881304 0.823602 C\n0.586013 0.844706 0.853230 C\n0.023636 0.502054 0.238930 C\n0.357571 0.679182 0.695678 S\n0.291626 0.337343 0.495360 S\n0.081681 0.056795 0.848820 S\n0.642429 0.320818 0.304322 S\n0.918319 0.943205 0.151180 S\n0.708374 0.662657 0.504640 S\n0.418319 0.056795 0.348820 S\n0.791626 0.662657 0.004640 S\n0.567348 0.887678 0.929680 S\n0.142429 0.679182 0.195678 S\n0.932652 0.887678 0.429680 S\n0.581681 0.943205 0.651180 S\n0.208374 0.337343 0.995360 S\n0.067348 0.112322 0.570320 S\n0.857571 0.320818 0.804322 S\n0.432652 0.112322 0.070320 S\n0.948428 0.176873 0.862046 N\n0.051572 0.823127 0.137954 N\n0.551572 0.176873 0.362046 N\n0.726156 0.856785 0.966120 N\n0.773844 0.856785 0.466120 N\n0.448428 0.823127 0.637954 N\n0.226156 0.143215 0.533880 N\n0.273844 0.143215 0.033880 N\n0.959166 0.078962 0.415891 O\n0.246648 0.605281 0.157939 O\n0.459166 0.921038 0.084109 O\n0.793425 0.246604 0.755734 O\n0.540834 0.078962 0.915891 O\n0.351322 0.972029 0.413652 O\n0.047995 0.766046 0.466666 O\n0.681718 0.843032 0.703049 O\n0.148678 0.972029 0.913652 O\n0.946011 0.690661 0.018338 O\n0.746648 0.394719 0.342061 O\n0.753352 0.394719 0.842061 O\n0.234843 0.466206 0.031125 O\n0.446011 0.309339 0.481662 O\n0.765157 0.533794 0.968875 O\n0.053989 0.309339 0.981662 O\n0.040834 0.921038 0.584109 O\n0.553989 0.690661 0.518338 O\n0.734843 0.533794 0.468875 O\n0.648678 0.027971 0.586348 O\n0.851322 0.027971 0.086348 O\n0.265157 0.466206 0.531125 O\n0.952005 0.233954 0.533334 O\n0.452005 0.766046 0.966666 O\n0.206575 0.753396 0.244266 O\n0.181718 0.156968 0.796951 O\n0.318282 0.156968 0.296951 O\n0.253352 0.605281 0.657939 O\n0.818282 0.843032 0.203049 O\n0.547995 0.233954 0.033334 O\n0.706575 0.246604 0.255734 O\n0.293425 0.753396 0.744266 O\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Sr",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sr",
"density": 1.9907918333472083,
"density_atomic": 0.08602563344027074,
"volume": 1441.4308275462522,
"volume_molar": 7.000402692973239,
"formula_full": "Sr4 H48 C16 S16 N8 O32",
"formula_reduced": "SrH12C4S4(NO4)2",
"formula_anonymous": "AB2C4D4E8F12",
"energy": -716.6749182599999,
"energy_per_atom": -5.779636437580645,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -691.80291826,
"band_gap": 5.7077,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.021000Z",
"spacegroup": 14
},
{
"id": "mp-1234673",
"created_at": "2022-09-04T14:40:09.424227Z",
"structure_string": "Mg1 Mn2 P4 O14\n1.0\n5.766904 0.556150 -0.549868\n-1.319920 5.188440 0.397019\n-2.082981 -2.754643 9.052641\nMg Mn P O\n1 2 4 14\ndirect\n0.276491 0.673217 0.560064 Mg\n0.857755 0.487847 0.177506 Mn\n0.747394 0.278706 0.605652 Mn\n0.199196 0.135695 0.363912 P\n0.679140 0.642365 0.869687 P\n0.363370 0.335581 0.143074 P\n0.885018 0.874532 0.680265 P\n0.132753 0.867680 0.392148 O\n0.988242 0.286230 0.335581 O\n0.432195 0.692389 0.778821 O\n0.131292 0.451598 0.109485 O\n0.437756 0.215766 0.019349 O\n0.618531 0.905113 0.581915 O\n0.895461 0.860866 0.841603 O\n0.299228 0.103849 0.230480 O\n0.414301 0.332327 0.501638 O\n0.751912 0.713447 0.039746 O\n0.728482 0.384583 0.809919 O\n0.600438 0.533448 0.260393 O\n0.939763 0.626758 0.604539 O\n0.046277 0.129253 0.677557 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 2.9064780447589627,
"density_atomic": 0.0762481263693636,
"volume": 275.4166036588379,
"volume_molar": 7.8980835946412045,
"formula_full": "Mg1 Mn2 P4 O14",
"formula_reduced": "MgMn2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -163.81118844,
"energy_per_atom": -7.800532782857142,
"energy_above_hull": null,
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"energy_uncorrected": -150.85718844,
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"updated_at": "2021-11-28T01:34:46.580000Z",
"spacegroup": 1
},
{
"id": "mp-541026",
"created_at": "2022-09-04T14:40:09.427074Z",
"structure_string": "Ca4 Mg12 Si12 O40\n1.0\n-8.930761 0.000000 0.000000\n4.019369 8.973933 0.000000\n-1.083226 -4.436511 -9.328712\nCa Mg Si O\n4 12 12 40\ndirect\n0.383039 0.633627 0.427788 Ca\n0.616961 0.366373 0.572212 Ca\n0.366053 0.618940 0.949846 Ca\n0.633947 0.381060 0.050154 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.168128 0.847318 0.540303 Mg\n0.831872 0.152682 0.459697 Mg\n0.152893 0.833445 0.050361 Mg\n0.847107 0.166555 0.949639 Mg\n0.067021 0.930147 0.841107 Mg\n0.932979 0.069853 0.158893 Mg\n0.064789 0.941728 0.344889 Mg\n0.935211 0.058272 0.655111 Mg\n0.257469 0.743723 0.746977 Mg\n0.742531 0.256277 0.253023 Mg\n0.329328 0.229564 0.756848 Si\n0.670672 0.770436 0.243152 Si\n0.340013 0.226352 0.249002 Si\n0.659987 0.773648 0.750998 Si\n0.233611 0.336831 0.550654 Si\n0.766389 0.663169 0.449346 Si\n0.220431 0.333504 0.062297 Si\n0.779569 0.666496 0.937703 Si\n0.438836 0.947750 0.304399 Si\n0.561164 0.052250 0.695601 Si\n0.047953 0.563590 0.201874 Si\n0.952047 0.436410 0.798126 Si\n0.162780 0.067210 0.712113 O\n0.837220 0.932790 0.287887 O\n0.169319 0.065068 0.214593 O\n0.830681 0.934932 0.785407 O\n0.287594 0.954898 0.405555 O\n0.712406 0.045102 0.594445 O\n0.270925 0.942223 0.925065 O\n0.729075 0.057777 0.074935 O\n0.399060 0.876321 0.623807 O\n0.600940 0.123679 0.376193 O\n0.384122 0.874263 0.132437 O\n0.615878 0.125737 0.867563 O\n0.497223 0.199865 0.701942 O\n0.502777 0.800135 0.298058 O\n0.490663 0.777595 0.821743 O\n0.509337 0.222405 0.178257 O\n0.373888 0.318325 0.428762 O\n0.626112 0.681675 0.571238 O\n0.358310 0.340041 0.936856 O\n0.641690 0.659959 0.063144 O\n0.069984 0.167959 0.516776 O\n0.930016 0.832041 0.483224 O\n0.063167 0.162964 0.008582 O\n0.936833 0.837036 0.991418 O\n0.039388 0.714979 0.180793 O\n0.960612 0.285021 0.819207 O\n0.059788 0.729583 0.660211 O\n0.940212 0.270417 0.339789 O\n0.123048 0.615672 0.362953 O\n0.876952 0.384328 0.637047 O\n0.127515 0.599866 0.863676 O\n0.872485 0.400134 0.136324 O\n0.192110 0.500410 0.097809 O\n0.807890 0.499590 0.902191 O\n0.225124 0.506888 0.573719 O\n0.774876 0.493112 0.426281 O\n0.318240 0.367847 0.207396 O\n0.681760 0.632153 0.792604 O\n0.338223 0.365823 0.696666 O\n0.661777 0.634177 0.303334 O\n",
"nsites": 68,
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"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.1738065268696465,
"density_atomic": 0.09095277147356182,
"volume": 747.6407689211127,
"volume_molar": 6.621173453467021,
"formula_full": "Ca4 Mg12 Si12 O40",
"formula_reduced": "CaMg3Si3O10",
"formula_anonymous": "AB3C3D10",
"energy": -510.34245999,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:47.482000Z",
"spacegroup": 2
},
{
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