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{
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"results": [
{
"id": "mp-771015",
"created_at": "2022-09-04T14:41:55.778679Z",
"structure_string": "Li12 Ni4 As4 C4 O28\n1.0\n0.187633 -0.000275 5.073242\n8.499165 6.570277 0.379725\n-8.498987 6.570085 -0.380440\nLi Ni As C O\n12 4 4 4 28\ndirect\n0.778730 0.173508 0.076472 Li\n0.778767 0.673540 0.576496 Li\n0.221251 0.826501 0.923569 Li\n0.221179 0.326463 0.423551 Li\n0.248015 0.143659 0.875369 Li\n0.247911 0.643658 0.375278 Li\n0.248070 0.374698 0.106418 Li\n0.248078 0.874760 0.606457 Li\n0.751975 0.625351 0.893633 Li\n0.751972 0.125280 0.393585 Li\n0.752043 0.856360 0.124686 Li\n0.752044 0.356337 0.624691 Li\n0.792652 0.035389 0.714383 Ni\n0.207442 0.964570 0.285471 Ni\n0.792650 0.535167 0.214424 Ni\n0.207164 0.464492 0.785358 Ni\n0.720670 0.333460 0.916536 As\n0.720644 0.833413 0.416547 As\n0.279339 0.666504 0.083430 As\n0.279390 0.166605 0.583477 As\n0.689221 0.391483 0.358450 C\n0.689375 0.891599 0.858468 C\n0.310737 0.608552 0.641547 C\n0.310631 0.108472 0.141572 C\n0.373926 0.180892 0.069148 O\n0.374001 0.680959 0.569100 O\n0.626024 0.819159 0.930915 O\n0.625938 0.319108 0.430956 O\n0.933324 0.408751 0.341180 O\n0.933440 0.908890 0.841222 O\n0.066623 0.591236 0.658802 O\n0.066558 0.091156 0.158851 O\n0.505212 0.449522 0.300264 O\n0.505337 0.949697 0.800335 O\n0.494766 0.550462 0.699696 O\n0.494687 0.050362 0.199719 O\n0.378761 0.347183 0.902942 O\n0.378724 0.847095 0.402941 O\n0.621281 0.652770 0.097033 O\n0.621312 0.152987 0.597123 O\n0.166478 0.574590 0.175339 O\n0.166624 0.074725 0.675422 O\n0.833433 0.425383 0.824624 O\n0.833415 0.925319 0.324612 O\n0.832837 0.174198 0.879674 O\n0.832830 0.674156 0.379711 O\n0.833054 0.370192 0.075785 O\n0.833081 0.870276 0.575787 O\n0.166994 0.629768 0.924179 O\n0.167067 0.129719 0.424234 O\n0.167176 0.825778 0.120298 O\n0.167148 0.325850 0.620240 O\n",
"nsites": 52,
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"elements": [
"Li",
"Ni",
"As",
"C",
"O"
],
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"density": 3.269655681829169,
"density_atomic": 0.09193007865972452,
"volume": 565.647291486347,
"volume_molar": 6.550783865083713,
"formula_full": "Li12 Ni4 As4 C4 O28",
"formula_reduced": "Li3NiAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -343.40718294,
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"band_gap": 2.9590999999999994,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:29.960000Z",
"spacegroup": 11
},
{
"id": "mp-684477",
"created_at": "2022-09-04T14:43:54.613654Z",
"structure_string": "Li4 Sb2 P10 O30\n1.0\n14.084425 0.000000 0.000000\n0.000000 5.482990 0.000000\n0.000000 1.866535 8.846374\nLi Sb P O\n4 2 10 30\ndirect\n0.642106 0.938997 0.071453 Li\n0.357894 0.061003 0.928547 Li\n0.857894 0.938997 0.071453 Li\n0.142106 0.061003 0.928547 Li\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.354273 0.007480 0.480378 P\n0.416557 0.325240 0.178466 P\n0.583443 0.674760 0.821534 P\n0.916557 0.674760 0.821534 P\n0.750000 0.456779 0.006373 P\n0.250000 0.543221 0.993627 P\n0.083443 0.325240 0.178466 P\n0.854273 0.992520 0.519622 P\n0.145727 0.007480 0.480378 P\n0.645727 0.992520 0.519622 P\n0.945565 0.827202 0.931906 O\n0.135133 0.733146 0.483302 O\n0.750000 0.195172 0.099560 O\n0.351067 0.156612 0.309253 O\n0.445565 0.172798 0.068094 O\n0.648933 0.843388 0.690747 O\n0.659815 0.463022 0.893428 O\n0.250000 0.062151 0.537019 O\n0.054435 0.172798 0.068094 O\n0.635133 0.266854 0.516698 O\n0.851067 0.843388 0.690747 O\n0.078301 0.126348 0.575283 O\n0.008766 0.455457 0.254565 O\n0.148933 0.156612 0.309253 O\n0.840185 0.463022 0.893428 O\n0.508766 0.544543 0.745435 O\n0.991234 0.544543 0.745435 O\n0.750000 0.686727 0.072794 O\n0.250000 0.804828 0.900440 O\n0.159815 0.536978 0.106572 O\n0.250000 0.313273 0.927206 O\n0.578301 0.873652 0.424717 O\n0.921699 0.873652 0.424717 O\n0.491234 0.455457 0.254565 O\n0.864867 0.266854 0.516698 O\n0.554435 0.827202 0.931906 O\n0.364867 0.733146 0.483302 O\n0.750000 0.937849 0.462981 O\n0.340185 0.536978 0.106572 O\n0.421699 0.126348 0.575283 O\n",
"nsites": 46,
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"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 2.578956944157638,
"density_atomic": 0.06733423962351218,
"volume": 683.1591216771897,
"volume_molar": 8.943653026560877,
"formula_full": "Li4 Sb2 P10 O30",
"formula_reduced": "Li2Sb(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -334.61944370000003,
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"band_gap": 3.7537,
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"updated_at": "2021-11-28T01:36:24.538000Z",
"spacegroup": 11
},
{
"id": "mp-1197284",
"created_at": "2022-09-04T14:45:22.112615Z",
"structure_string": "B12 Pb6 O22 F4\n1.0\n8.455164 0.000000 0.000000\n0.000000 6.688282 0.000000\n0.000000 2.347288 9.874643\nB Pb O F\n12 6 22 4\ndirect\n0.977833 0.000452 0.048705 B\n0.477833 0.999548 0.951295 B\n0.039492 0.924630 0.379859 B\n0.539492 0.075370 0.620141 B\n0.291524 0.083396 0.331318 B\n0.791524 0.916604 0.668682 B\n0.041996 0.290620 0.289549 B\n0.541996 0.709380 0.710451 B\n0.017119 0.682327 0.226651 B\n0.517119 0.317673 0.773349 B\n0.758143 0.095706 0.871983 B\n0.258143 0.904294 0.128017 B\n0.144803 0.070082 0.727752 Pb\n0.644803 0.929918 0.272248 Pb\n0.814691 0.461870 0.537217 Pb\n0.314691 0.538130 0.462783 Pb\n0.800393 0.534041 0.966316 Pb\n0.300393 0.465959 0.033684 Pb\n0.192296 0.935185 0.426693 O\n0.692296 0.064815 0.573307 O\n0.956607 0.107555 0.328707 O\n0.456607 0.892445 0.671293 O\n0.101119 0.347283 0.577995 O\n0.601119 0.652717 0.422005 O\n0.918769 0.812404 0.118961 O\n0.418769 0.187596 0.881039 O\n0.850188 0.999380 0.778365 O\n0.350188 0.000620 0.221635 O\n0.877499 0.142749 0.969168 O\n0.377499 0.857251 0.030832 O\n0.978517 0.743674 0.358975 O\n0.478517 0.256326 0.641025 O\n0.134428 0.052036 0.058987 O\n0.634428 0.947964 0.941013 O\n0.960194 0.468475 0.246612 O\n0.460194 0.531525 0.753388 O\n0.705354 0.719033 0.716089 O\n0.205354 0.280967 0.283911 O\n0.185720 0.705464 0.194904 O\n0.685720 0.294536 0.805096 O\n0.930399 0.865527 0.597674 F\n0.430399 0.134473 0.402326 F\n0.071256 0.588149 0.902347 F\n0.571256 0.411851 0.097653 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"B",
"Pb",
"O",
"F"
],
"chemical_system": "B-F-O-Pb",
"density": 5.35529838331543,
"density_atomic": 0.0787942745107567,
"volume": 558.4162081978848,
"volume_molar": 7.64286592825711,
"formula_full": "B12 Pb6 O22 F4",
"formula_reduced": "B6Pb3O11F2",
"formula_anonymous": "A2B3C6D11",
"energy": -330.97371985,
"energy_per_atom": -7.522129996590909,
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"updated_at": "2021-11-28T01:37:02.438000Z",
"spacegroup": 4
},
{
"id": "mp-1195182",
"created_at": "2022-09-04T14:41:30.627520Z",
"structure_string": "P2 H38 Pt1 C12 N6\n1.0\n8.235079 0.000000 0.000000\n4.064074 7.331022 0.000000\n2.939912 -1.160329 9.661135\nP H Pt C N\n2 38 1 12 6\ndirect\n0.391058 0.190290 0.695954 P\n0.608942 0.809710 0.304046 P\n0.851676 0.160838 0.683797 H\n0.148324 0.839162 0.316203 H\n0.805729 0.973598 0.704285 H\n0.194271 0.026402 0.295715 H\n0.806864 0.076118 0.547914 H\n0.193136 0.923882 0.452086 H\n0.640503 0.394295 0.813294 H\n0.359497 0.605705 0.186706 H\n0.398991 0.522894 0.804051 H\n0.601009 0.477106 0.195949 H\n0.450519 0.368068 0.929664 H\n0.549481 0.631932 0.070336 H\n0.108005 0.668297 0.643624 H\n0.891995 0.331703 0.356376 H\n0.362718 0.542295 0.622153 H\n0.637282 0.457705 0.377847 H\n0.266902 0.481165 0.508410 H\n0.733098 0.518835 0.491590 H\n0.901435 0.568041 0.740034 H\n0.098565 0.431959 0.259966 H\n0.020098 0.359619 0.627346 H\n0.979902 0.640381 0.372654 H\n0.971252 0.355120 0.811247 H\n0.028748 0.644880 0.188753 H\n0.234586 0.912115 0.928469 H\n0.765414 0.087885 0.071531 H\n0.203097 0.944217 0.761376 H\n0.796903 0.055783 0.238624 H\n0.441400 0.820110 0.777085 H\n0.558600 0.179890 0.222915 H\n0.166433 0.133348 0.050234 H\n0.833567 0.866652 0.949766 H\n0.325701 0.224399 0.007829 H\n0.674299 0.775601 0.992171 H\n0.091833 0.348312 0.982487 H\n0.908167 0.651688 0.017513 H\n0.660462 0.829906 0.561570 H\n0.339538 0.170094 0.438430 H\n0.500000 0.000000 0.500000 Pt\n0.764863 0.105528 0.660879 C\n0.235137 0.894472 0.339121 C\n0.507702 0.388247 0.821993 C\n0.492298 0.611753 0.178007 C\n0.237437 0.530826 0.616652 C\n0.762563 0.469174 0.383348 C\n0.014248 0.422671 0.723621 C\n0.985752 0.577329 0.276379 C\n0.295067 0.938233 0.823898 C\n0.704933 0.061767 0.176102 C\n0.216778 0.209983 0.975115 C\n0.783222 0.790017 0.024885 C\n0.557148 0.241435 0.719059 N\n0.442852 0.758565 0.280941 N\n0.200123 0.411219 0.715247 N\n0.799877 0.588781 0.284753 N\n0.299653 0.109465 0.836794 N\n0.700347 0.890535 0.163206 N\n",
"nsites": 59,
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"elements": [
"P",
"H",
"Pt",
"C",
"N"
],
"chemical_system": "C-H-N-P-Pt",
"density": 1.4904138233608508,
"density_atomic": 0.10115598149522521,
"volume": 583.2576495022682,
"volume_molar": 5.9533214655074636,
"formula_full": "P2 H38 Pt1 C12 N6",
"formula_reduced": "P2H38Pt(C2N)6",
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"energy": -316.17813228,
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"updated_at": "2021-11-28T01:35:20.031000Z",
"spacegroup": 2
},
{
"id": "mp-1197665",
"created_at": "2022-09-04T14:47:14.052694Z",
"structure_string": "Mg2 Tl4 H24 Se4 O28\n1.0\n12.910125 0.000000 0.000000\n0.000000 6.475879 0.000000\n0.000000 2.603040 9.182553\nMg Tl H Se O\n2 4 24 4 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.141963 0.646537 0.620359 Tl\n0.641963 0.353463 0.879641 Tl\n0.858037 0.353463 0.379641 Tl\n0.358037 0.646537 0.120359 Tl\n0.411803 0.680038 0.709136 H\n0.911803 0.319962 0.790864 H\n0.588197 0.319962 0.290864 H\n0.088197 0.680038 0.209136 H\n0.374527 0.901571 0.737217 H\n0.874527 0.098429 0.762783 H\n0.625473 0.098429 0.262783 H\n0.125473 0.901571 0.237217 H\n0.403142 0.064895 0.237813 H\n0.903142 0.935105 0.262187 H\n0.596858 0.935105 0.762187 H\n0.096858 0.064895 0.737813 H\n0.317512 0.997436 0.360309 H\n0.817512 0.002564 0.139691 H\n0.682488 0.002564 0.639691 H\n0.182488 0.997436 0.860309 H\n0.558775 0.669341 0.400984 H\n0.058775 0.330659 0.099016 H\n0.441225 0.330659 0.599016 H\n0.941225 0.669341 0.900984 H\n0.638611 0.675183 0.525375 H\n0.138611 0.324817 0.974625 H\n0.361389 0.324817 0.474625 H\n0.861389 0.675183 0.025375 H\n0.358914 0.261408 0.905666 Se\n0.858914 0.738592 0.594334 Se\n0.641086 0.738592 0.094334 Se\n0.141086 0.261408 0.405666 Se\n0.257471 0.421599 0.910368 O\n0.757471 0.578401 0.589632 O\n0.742529 0.578401 0.089632 O\n0.242529 0.421599 0.410368 O\n0.426614 0.217321 0.060870 O\n0.926614 0.782679 0.439130 O\n0.573386 0.782679 0.939130 O\n0.073386 0.217321 0.560870 O\n0.438295 0.393374 0.770028 O\n0.938295 0.606626 0.729972 O\n0.561705 0.606626 0.229972 O\n0.061705 0.393374 0.270028 O\n0.318470 0.028847 0.877266 O\n0.818470 0.971153 0.622734 O\n0.681530 0.971153 0.122734 O\n0.181530 0.028847 0.377266 O\n0.396215 0.832826 0.661391 O\n0.896215 0.167174 0.838609 O\n0.603785 0.167174 0.338609 O\n0.103785 0.832826 0.161391 O\n0.391903 0.977383 0.339663 O\n0.891903 0.022617 0.160337 O\n0.608097 0.022617 0.660337 O\n0.108097 0.977383 0.839663 O\n0.566751 0.715820 0.490857 O\n0.066751 0.284180 0.009143 O\n0.433249 0.284180 0.509143 O\n0.933249 0.715820 0.990857 O\n",
"nsites": 62,
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"elements": [
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"Tl",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se-Tl",
"density": 3.5779411879725713,
"density_atomic": 0.08076051375982797,
"volume": 767.7019017533806,
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"formula_full": "Mg2 Tl4 H24 Se4 O28",
"formula_reduced": "MgTl2H12(SeO7)2",
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"energy": -333.25107489,
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"spacegroup": 14
},
{
"id": "mp-1221260",
"created_at": "2022-09-04T14:43:36.340187Z",
"structure_string": "Na4 Al1 Cr3 P8 O28\n1.0\n7.327794 0.000000 0.000000\n-0.014720 7.952548 0.000000\n-3.503501 -0.020813 8.888345\nNa Al Cr P O\n4 1 3 8 28\ndirect\n0.709508 0.521658 0.704962 Na\n0.290588 0.021596 0.794862 Na\n0.291050 0.478650 0.294954 Na\n0.709303 0.978057 0.204772 Na\n0.261560 0.009674 0.248987 Al\n0.738982 0.506435 0.252342 Cr\n0.738757 0.993582 0.752654 Cr\n0.261379 0.493517 0.747680 Cr\n0.673375 0.289376 0.955909 P\n0.326827 0.791817 0.541839 P\n0.327076 0.713084 0.046777 P\n0.669428 0.208402 0.453358 P\n0.078054 0.241434 0.956743 P\n0.924154 0.744109 0.545829 P\n0.927342 0.758266 0.047847 P\n0.076260 0.252747 0.451723 P\n0.882316 0.345073 0.945853 O\n0.119740 0.846313 0.556006 O\n0.119452 0.652357 0.055740 O\n0.877547 0.151596 0.440885 O\n0.685541 0.298440 0.118723 O\n0.311771 0.809523 0.378827 O\n0.314938 0.704446 0.883467 O\n0.684959 0.200139 0.617035 O\n0.636135 0.105385 0.902306 O\n0.362632 0.606928 0.594212 O\n0.359191 0.895698 0.105299 O\n0.635373 0.392869 0.400759 O\n0.011434 0.083483 0.858160 O\n0.988825 0.583731 0.641351 O\n0.000801 0.916747 0.144630 O\n0.012414 0.414447 0.358321 O\n0.194312 0.202175 0.121783 O\n0.805463 0.711713 0.379742 O\n0.806929 0.790279 0.881949 O\n0.195626 0.285698 0.618189 O\n0.190486 0.362543 0.896218 O\n0.811709 0.863462 0.606564 O\n0.813039 0.639216 0.108058 O\n0.184526 0.133313 0.386347 O\n0.537408 0.415236 0.847627 O\n0.463574 0.915369 0.652376 O\n0.463945 0.586153 0.152616 O\n0.526269 0.085265 0.345716 O\n",
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],
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"formula_full": "Na4 Al1 Cr3 P8 O28",
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