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"results": [
{
"id": "mp-1006617",
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"structure_string": "Zn2 P4 N2 O18\n1.0\n7.187002 0.000000 0.000000\n-0.811836 7.396822 0.000000\n-3.245066 -0.563456 7.253438\nZn P N O\n2 4 2 18\ndirect\n0.771904 0.753210 0.521659 Zn\n0.228096 0.246790 0.478341 Zn\n0.951096 0.881485 0.239649 P\n0.048904 0.118515 0.760351 P\n0.338731 0.588098 0.270611 P\n0.661269 0.411902 0.729389 P\n0.490961 0.760432 0.877099 N\n0.509039 0.239568 0.122901 N\n0.985307 0.751618 0.069731 O\n0.014693 0.248382 0.930269 O\n0.750461 0.938058 0.107047 O\n0.249539 0.061942 0.892953 O\n0.943429 0.754829 0.384300 O\n0.056571 0.245171 0.615700 O\n0.135756 0.027439 0.308821 O\n0.864244 0.972561 0.691179 O\n0.442763 0.498646 0.165271 O\n0.557237 0.501354 0.834729 O\n0.214356 0.471479 0.350982 O\n0.785644 0.528521 0.649018 O\n0.155651 0.672666 0.078693 O\n0.844349 0.327334 0.921307 O\n0.470072 0.755815 0.393014 O\n0.529928 0.244185 0.606986 O\n0.460148 0.838390 0.752045 O\n0.539852 0.161610 0.247955 O\n",
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"formula_full": "Zn2 P4 N2 O18",
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{
"id": "mp-1006616",
"created_at": "2022-09-04T14:40:19.547358Z",
"structure_string": "Pr2 N6 O30\n1.0\n8.334087 0.015144 -3.640759\n-4.222996 10.912059 -0.043562\n-0.191826 -0.245661 7.066180\nPr N O\n2 6 30\ndirect\n0.866795 0.711642 0.862463 Pr\n0.133205 0.288358 0.137537 Pr\n0.657985 0.835745 0.922538 N\n0.342015 0.164255 0.077462 N\n0.662804 0.480831 0.926847 N\n0.337196 0.519169 0.073153 N\n0.760517 0.180910 0.836529 N\n0.239483 0.819090 0.163471 N\n0.568955 0.880549 0.960882 O\n0.431045 0.119451 0.039118 O\n0.812059 0.842556 0.070411 O\n0.187941 0.157444 0.929589 O\n0.612387 0.777231 0.736813 O\n0.387613 0.222769 0.263187 O\n0.820591 0.554702 0.067063 O\n0.179409 0.445298 0.932937 O\n0.610524 0.507173 0.739383 O\n0.389476 0.492827 0.260617 O\n0.574265 0.395379 0.974165 O\n0.425735 0.604621 0.025835 O\n0.844839 0.299147 0.912124 O\n0.155161 0.700853 0.087876 O\n0.612244 0.138040 0.692196 O\n0.387756 0.861960 0.307804 O\n0.850153 0.113305 0.925297 O\n0.149847 0.886695 0.074703 O\n0.833723 0.941813 0.533292 O\n0.166277 0.058187 0.466708 O\n0.848669 0.714195 0.441318 O\n0.151331 0.285805 0.558682 O\n0.836416 0.456295 0.538248 O\n0.163584 0.543705 0.461752 O\n0.992509 0.253199 0.425666 O\n0.007491 0.746801 0.574334 O\n0.761424 0.006254 0.426312 O\n0.238576 0.993746 0.573688 O\n0.778891 0.353270 0.430797 O\n0.221109 0.646730 0.569202 O\n",
"nsites": 38,
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"elements": [
"Pr",
"N",
"O"
],
"chemical_system": "N-O-Pr",
"density": 2.223868812821747,
"density_atomic": 0.06016677423667813,
"volume": 631.5778181911389,
"volume_molar": 10.009080321159807,
"formula_full": "Pr2 N6 O30",
"formula_reduced": "Pr(NO5)3",
"formula_anonymous": "AB3C15",
"energy": -233.97143775,
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"updated_at": "2021-11-28T01:34:55.467000Z",
"spacegroup": 2
},
{
"id": "mp-1006615",
"created_at": "2022-09-04T14:47:02.663886Z",
"structure_string": "Cr4 Cu4 N24 Cl20\n1.0\n10.135560 0.000000 0.000000\n0.000000 10.135560 0.000000\n0.000000 0.000000 10.135560\nCr Cu N Cl\n4 4 24 20\ndirect\n0.750000 0.250000 0.250000 Cr\n0.250000 0.750000 0.250000 Cr\n0.250000 0.250000 0.750000 Cr\n0.750000 0.750000 0.750000 Cr\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.250000 0.250000 Cu\n0.868172 0.346166 0.346166 N\n0.131828 0.653834 0.346166 N\n0.131828 0.346166 0.653834 N\n0.868172 0.653834 0.653834 N\n0.346166 0.346166 0.868172 N\n0.653834 0.346166 0.131828 N\n0.346166 0.653834 0.131828 N\n0.653834 0.653834 0.868172 N\n0.346166 0.868172 0.346166 N\n0.346166 0.131828 0.653834 N\n0.653834 0.131828 0.346166 N\n0.653834 0.868172 0.653834 N\n0.631828 0.153834 0.153834 N\n0.368172 0.846166 0.153834 N\n0.368172 0.153834 0.846166 N\n0.631828 0.846166 0.846166 N\n0.153834 0.153834 0.631828 N\n0.846166 0.153834 0.368172 N\n0.153834 0.846166 0.368172 N\n0.846166 0.846166 0.631828 N\n0.153834 0.631828 0.153834 N\n0.153834 0.368172 0.846166 N\n0.846166 0.368172 0.153834 N\n0.846166 0.631828 0.846166 N\n0.367354 0.632646 0.632646 Cl\n0.632646 0.367354 0.632646 Cl\n0.632646 0.632646 0.367354 Cl\n0.367354 0.367354 0.367354 Cl\n0.132646 0.867354 0.867354 Cl\n0.867354 0.132646 0.867354 Cl\n0.867354 0.867354 0.132646 Cl\n0.132646 0.132646 0.132646 Cl\n0.000000 0.500000 0.750000 Cl\n0.000000 0.500000 0.250000 Cl\n0.500000 0.750000 0.000000 Cl\n0.500000 0.250000 0.000000 Cl\n0.750000 0.000000 0.500000 Cl\n0.250000 0.000000 0.500000 Cl\n0.500000 0.000000 0.750000 Cl\n0.500000 0.000000 0.250000 Cl\n0.000000 0.750000 0.500000 Cl\n0.000000 0.250000 0.500000 Cl\n0.750000 0.500000 0.000000 Cl\n0.250000 0.500000 0.000000 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"N",
"Cl"
],
"chemical_system": "Cl-Cr-Cu-N",
"density": 2.403982213546554,
"density_atomic": 0.0499413291892279,
"volume": 1041.2217865281837,
"volume_molar": 12.058431078560371,
"formula_full": "Cr4 Cu4 N24 Cl20",
"formula_reduced": "CrCuN6Cl5",
"formula_anonymous": "ABC5D6",
"energy": -240.14553997,
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"updated_at": "2021-11-28T01:37:51.619000Z",
"spacegroup": 224
},
{
"id": "mp-1006613",
"created_at": "2022-09-04T14:43:59.853606Z",
"structure_string": "Na4 Al4 Si6 O24\n1.0\n6.693490 0.000000 0.000000\n3.337275 9.213084 0.000000\n3.316712 0.007230 9.355110\nNa Al Si O\n4 4 6 24\ndirect\n0.376917 0.061146 0.437587 Na\n0.882666 0.937766 0.560396 Na\n0.196756 0.437913 0.936011 Na\n0.569074 0.559330 0.064528 Na\n0.265258 0.425895 0.310730 Al\n0.004750 0.574185 0.688331 Al\n0.441100 0.073015 0.810587 Al\n0.326576 0.925043 0.187810 Al\n0.749101 0.499299 0.500277 Si\n0.996252 0.000674 0.000446 Si\n0.491470 0.193673 0.076340 Si\n0.763403 0.805731 0.922706 Si\n0.437135 0.305474 0.575602 Si\n0.320957 0.693413 0.422350 Si\n0.976489 0.454687 0.364733 O\n0.795640 0.543697 0.637250 O\n0.181082 0.043269 0.864775 O\n0.086485 0.956341 0.137958 O\n0.389620 0.361916 0.132727 O\n0.891845 0.637740 0.866467 O\n0.501744 0.137935 0.632993 O\n0.277941 0.861966 0.366143 O\n0.383849 0.301832 0.427734 O\n0.116592 0.697239 0.569731 O\n0.432525 0.196308 0.929597 O\n0.560117 0.802357 0.068844 O\n0.382840 0.087168 0.194904 O\n0.668046 0.911654 0.803001 O\n0.223173 0.412284 0.694220 O\n0.327674 0.588914 0.303007 O\n0.765238 0.140037 0.043463 O\n0.947666 0.861305 0.956719 O\n0.656394 0.360582 0.543553 O\n0.563307 0.637854 0.454053 O\n0.883612 0.390168 0.121222 O\n0.402178 0.606619 0.878271 O\n0.019972 0.110039 0.626583 O\n0.755342 0.892385 0.374578 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.1656187525976196,
"density_atomic": 0.06586839003096673,
"volume": 576.9079824500803,
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"formula_full": "Na4 Al4 Si6 O24",
"formula_reduced": "Na2Al2(SiO4)3",
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"energy": -270.44763163,
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"spacegroup": 1
},
{
"id": "mp-1006611",
"created_at": "2022-09-04T14:41:58.724602Z",
"structure_string": "Sb12 S9 N18 O36 F36\n1.0\n7.494460 0.000000 0.000000\n0.255158 17.792247 0.000000\n0.188072 8.834551 15.447443\nSb S N O F\n12 9 18 36 36\ndirect\n0.494807 0.024917 0.815856 Sb\n0.492602 0.158408 0.025906 Sb\n0.495136 0.815984 0.158658 Sb\n0.574552 0.599145 0.867513 Sb\n0.581967 0.526661 0.606378 Sb\n0.622659 0.874592 0.529194 Sb\n0.157038 0.148084 0.492754 Sb\n0.113822 0.366911 0.141452 Sb\n0.160282 0.486641 0.367510 Sb\n0.127254 0.663977 0.667668 Sb\n0.602229 0.333205 0.335071 Sb\n0.884677 0.998258 0.999518 Sb\n0.262441 0.157984 0.865444 S\n0.263616 0.978392 0.158104 S\n0.264317 0.865048 0.977924 S\n0.863376 0.494781 0.784498 S\n0.849921 0.723140 0.497588 S\n0.861811 0.788738 0.712873 S\n0.872261 0.303275 0.495765 S\n0.884380 0.204775 0.298851 S\n0.872183 0.490711 0.198405 S\n0.787838 0.273469 0.776539 N\n0.786917 0.949442 0.273378 N\n0.787731 0.776823 0.949087 N\n0.100756 0.447420 0.606658 N\n0.104674 0.943971 0.448438 N\n0.096547 0.606836 0.945867 N\n0.311249 0.399227 0.840231 N\n0.318944 0.761526 0.399157 N\n0.310627 0.838781 0.761487 N\n0.974595 0.071210 0.724861 N\n0.973801 0.204193 0.071994 N\n0.977394 0.723957 0.204303 N\n0.420985 0.301690 0.603015 N\n0.420287 0.095637 0.302991 N\n0.419736 0.601554 0.095968 N\n0.627769 0.063084 0.588120 N\n0.621088 0.349191 0.063514 N\n0.630633 0.587943 0.349396 N\n0.253872 0.232159 0.781119 O\n0.254305 0.986852 0.233706 O\n0.254635 0.781458 0.986340 O\n0.102692 0.133337 0.920330 O\n0.104780 0.949546 0.132850 O\n0.103084 0.920383 0.949306 O\n0.311565 0.072647 0.864143 O\n0.309506 0.065085 0.074149 O\n0.310930 0.862486 0.064734 O\n0.428358 0.169520 0.911436 O\n0.431976 0.921293 0.167759 O\n0.429498 0.911347 0.920497 O\n0.967495 0.579991 0.761779 O\n0.961199 0.663131 0.578602 O\n0.987168 0.765835 0.657925 O\n0.824951 0.496625 0.701391 O\n0.805803 0.803268 0.510118 O\n0.805402 0.710498 0.791376 O\n0.966135 0.419814 0.842852 O\n0.948140 0.754602 0.418569 O\n0.934454 0.856467 0.722769 O\n0.695480 0.504612 0.825239 O\n0.687592 0.674551 0.506202 O\n0.687769 0.821762 0.654331 O\n0.778875 0.297931 0.568719 O\n0.804771 0.142750 0.281484 O\n0.823594 0.564544 0.118422 O\n0.905356 0.215669 0.504321 O\n0.909516 0.291479 0.210284 O\n0.912154 0.503635 0.271309 O\n0.756851 0.357090 0.411118 O\n0.757648 0.231857 0.350663 O\n0.730534 0.419747 0.224854 O\n0.043606 0.351699 0.475010 O\n0.054620 0.180245 0.345626 O\n0.051373 0.447065 0.186619 O\n0.583863 0.134744 0.735486 F\n0.583229 0.128704 0.135937 F\n0.587276 0.735405 0.128276 F\n0.332140 0.011393 0.743806 F\n0.327708 0.243905 0.016204 F\n0.330695 0.744911 0.244440 F\n0.682227 0.964106 0.797589 F\n0.677865 0.236491 0.966343 F\n0.680902 0.796686 0.236983 F\n0.474395 0.680925 0.897717 F\n0.477538 0.416913 0.684866 F\n0.490393 0.878420 0.437659 F\n0.728499 0.548946 0.965192 F\n0.730457 0.482631 0.549743 F\n0.750980 0.978156 0.475890 F\n0.392022 0.513661 0.919681 F\n0.398861 0.570765 0.519775 F\n0.412492 0.897960 0.573030 F\n0.257210 0.155741 0.587288 F\n0.246173 0.266101 0.167521 F\n0.260610 0.580032 0.263383 F\n0.024095 0.045490 0.559432 F\n0.998522 0.400751 0.036881 F\n0.022475 0.559345 0.396409 F\n0.343843 0.084331 0.472218 F\n0.318551 0.435169 0.096778 F\n0.348610 0.468749 0.446557 F\n0.271758 0.666974 0.754187 F\n0.273336 0.573468 0.671033 F\n0.278456 0.746532 0.579838 F\n0.460805 0.255404 0.432225 F\n0.450557 0.313467 0.261701 F\n0.447435 0.426909 0.318045 F\n0.698161 0.032423 0.899937 F\n0.694006 0.064822 0.034646 F\n0.699155 0.898992 0.065424 F\n",
"nsites": 111,
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"elements": [
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],
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"density": 2.6294902096296875,
"density_atomic": 0.05388839295829176,
"volume": 2059.812770551743,
"volume_molar": 11.175209408565928,
"formula_full": "Sb12 S9 N18 O36 F36",
"formula_reduced": "Sb4S3N6(OF)12",
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"energy": -577.70489752,
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"updated_at": "2021-11-28T01:35:33.297000Z",
"spacegroup": 1
},
{
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},
{
"id": "mp-10064",
"created_at": "2022-09-04T14:42:50.015429Z",
"structure_string": "Si1 O2\n1.0\n0.000000 2.291416 2.291416\n2.291416 0.000000 2.291416\n2.291416 2.291416 0.000000\nSi O\n1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
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"formula_full": "Si1 O2",
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}
]
}