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{
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"results": [
{
"id": "mp-1177881",
"created_at": "2022-09-04T14:48:18.072185Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.473235 0.000000 0.000000\n-2.101104 7.012659 0.000000\n-0.892479 -1.354118 14.244397\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.688427 0.259129 0.081532 Li\n0.648722 0.072716 0.251440 Li\n0.351278 0.927284 0.748560 Li\n0.311573 0.740871 0.918468 Li\n0.019427 0.586588 0.416127 Li\n0.980573 0.413412 0.583873 Li\n0.832883 0.334308 0.833460 Mn\n0.500000 0.500000 0.500000 Mn\n0.167117 0.665692 0.166540 Mn\n0.831394 0.833444 0.833485 V\n0.500000 0.000000 0.500000 V\n0.168606 0.166556 0.166515 V\n0.642794 0.508423 0.275526 P\n0.691376 0.824697 0.058139 P\n0.308624 0.175303 0.941861 P\n0.357206 0.491577 0.724474 P\n0.972348 0.842834 0.606888 P\n0.027652 0.157166 0.393112 P\n0.776369 0.055699 0.713612 H\n0.554360 0.286830 0.619588 H\n0.223631 0.944301 0.286388 H\n0.445640 0.713170 0.380412 H\n0.111124 0.387084 0.045873 H\n0.888876 0.612916 0.954127 H\n0.694860 0.886600 0.956561 O\n0.790888 0.009347 0.128811 O\n0.796055 0.971868 0.591344 O\n0.739859 0.046647 0.398313 O\n0.732844 0.058115 0.780134 O\n0.598615 0.273088 0.933921 O\n0.544539 0.324379 0.203922 O\n0.638701 0.444656 0.376541 O\n0.601626 0.285732 0.553166 O\n0.209112 0.990653 0.871189 O\n0.305140 0.113400 0.043439 O\n0.267156 0.941885 0.219866 O\n0.519782 0.354980 0.736727 O\n0.480218 0.645020 0.263273 O\n0.260141 0.953353 0.601687 O\n0.401385 0.726912 0.066079 O\n0.203945 0.028132 0.408656 O\n0.146084 0.312018 0.929798 O\n0.398374 0.714268 0.446834 O\n0.361299 0.555344 0.623459 O\n0.455461 0.675621 0.796078 O\n0.068602 0.390576 0.112902 O\n0.035044 0.214135 0.290478 O\n0.107310 0.339418 0.462504 O\n0.066983 0.393706 0.732934 O\n0.931398 0.609424 0.887098 O\n0.933017 0.606294 0.267066 O\n0.853916 0.687982 0.070202 O\n0.892690 0.660582 0.537496 O\n0.964956 0.785865 0.709522 O\n",
"nsites": 54,
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"elements": [
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"Mn",
"V",
"P",
"H",
"O"
],
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"density_atomic": 0.09876950422786719,
"volume": 546.7274582589657,
"volume_molar": 6.097166131467622,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
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"energy": -397.36139378,
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"updated_at": "2021-11-28T01:38:46.445000Z",
"spacegroup": 2
},
{
"id": "mp-1200021",
"created_at": "2022-09-04T14:48:14.490657Z",
"structure_string": "Co6 P8 H16 N4 O24 F8\n1.0\n7.652787 0.000000 0.000000\n0.000000 9.771136 0.000000\n0.000000 1.496724 10.560874\nCo P H N O F\n6 8 16 4 24 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.963357 0.421320 0.637422 Co\n0.463357 0.078680 0.362578 Co\n0.036643 0.578680 0.362578 Co\n0.536643 0.921320 0.637422 Co\n0.922136 0.777639 0.760074 P\n0.422136 0.722361 0.239926 P\n0.077864 0.222361 0.239926 P\n0.577864 0.277639 0.760074 P\n0.694407 0.793754 0.406592 P\n0.194407 0.706246 0.593408 P\n0.305593 0.206246 0.593408 P\n0.805593 0.293754 0.406592 P\n0.798987 0.475547 0.974159 H\n0.298987 0.024453 0.025841 H\n0.201013 0.524453 0.025841 H\n0.701013 0.975547 0.974159 H\n0.914492 0.580013 0.146695 H\n0.414492 0.919987 0.853305 H\n0.085508 0.419987 0.853305 H\n0.585508 0.080013 0.146695 H\n0.639849 0.566756 0.025798 H\n0.139849 0.933244 0.974202 H\n0.360151 0.433244 0.974202 H\n0.860151 0.066756 0.025798 H\n0.697073 0.418443 0.107428 H\n0.197073 0.081557 0.892572 H\n0.302927 0.581557 0.892572 H\n0.802927 0.918443 0.107428 H\n0.744434 0.505454 0.053902 N\n0.244434 0.994546 0.946098 N\n0.255566 0.494546 0.946098 N\n0.755566 0.005454 0.053902 N\n0.606867 0.781023 0.260738 O\n0.106867 0.718977 0.739262 O\n0.393133 0.218977 0.739262 O\n0.893133 0.281023 0.260738 O\n0.693958 0.645089 0.470332 O\n0.193958 0.854911 0.529668 O\n0.306042 0.354911 0.529668 O\n0.806042 0.145089 0.470332 O\n0.631332 0.363681 0.382807 O\n0.131332 0.136319 0.617193 O\n0.368668 0.636319 0.617193 O\n0.868668 0.863681 0.382807 O\n0.642067 0.394858 0.667959 O\n0.142067 0.105142 0.332041 O\n0.357933 0.605142 0.332041 O\n0.857933 0.894858 0.667959 O\n0.055441 0.612695 0.542137 O\n0.555441 0.887305 0.457863 O\n0.944559 0.387305 0.457863 O\n0.444559 0.112695 0.542137 O\n0.981106 0.390149 0.807776 O\n0.481106 0.109851 0.192224 O\n0.018894 0.609851 0.192224 O\n0.518894 0.890149 0.807776 O\n0.791109 0.656190 0.774208 F\n0.291109 0.843810 0.225792 F\n0.208891 0.343810 0.225792 F\n0.708891 0.156190 0.774208 F\n0.933220 0.807428 0.898450 F\n0.433220 0.692572 0.101550 F\n0.066780 0.192572 0.101550 F\n0.566780 0.307428 0.898450 F\n",
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],
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"density": 2.543291534325218,
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"volume": 789.704376785012,
"volume_molar": 7.205622599677907,
"formula_full": "Co6 P8 H16 N4 O24 F8",
"formula_reduced": "Co3P4H8N2(O3F)4",
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"energy": -421.70708893,
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"updated_at": "2021-11-28T01:38:46.855000Z",
"spacegroup": 14
},
{
"id": "mp-560718",
"created_at": "2022-09-04T14:43:52.565235Z",
"structure_string": "Te4 H48 Au4 C16 S12 N4\n1.0\n19.458867 0.000000 0.000000\n0.000000 6.794451 0.000000\n0.000000 1.776193 9.238583\nTe H Au C S N\n4 48 4 16 12 4\ndirect\n0.856362 0.010524 0.628326 Te\n0.143638 0.989476 0.371674 Te\n0.356362 0.989476 0.871674 Te\n0.643638 0.010524 0.128326 Te\n0.374303 0.861506 0.286728 H\n0.203976 0.647282 0.706250 H\n0.552535 0.292499 0.735129 H\n0.718983 0.272093 0.559576 H\n0.721454 0.536275 0.478416 H\n0.874303 0.138494 0.213272 H\n0.609645 0.680962 0.439937 H\n0.625697 0.138494 0.713272 H\n0.039408 0.419682 0.945289 H\n0.792523 0.616820 0.216532 H\n0.296024 0.647282 0.206250 H\n0.947465 0.292499 0.235129 H\n0.635646 0.518854 0.826902 H\n0.796024 0.352718 0.293750 H\n0.292523 0.383180 0.283468 H\n0.278546 0.463725 0.521584 H\n0.703976 0.352718 0.793750 H\n0.207477 0.383180 0.783468 H\n0.400146 0.257413 0.384478 H\n0.430300 0.776427 0.437241 H\n0.161649 0.628697 0.086431 H\n0.960592 0.580318 0.054711 H\n0.569700 0.223573 0.562759 H\n0.890355 0.680962 0.939937 H\n0.599854 0.742587 0.615522 H\n0.281017 0.727907 0.440424 H\n0.125697 0.861506 0.786728 H\n0.838351 0.371303 0.913569 H\n0.460592 0.419682 0.445289 H\n0.364354 0.481146 0.173098 H\n0.447465 0.707501 0.264871 H\n0.218983 0.727907 0.940424 H\n0.109645 0.319038 0.060063 H\n0.930300 0.223573 0.062759 H\n0.707477 0.616820 0.716532 H\n0.135646 0.481146 0.673098 H\n0.052535 0.707501 0.764871 H\n0.661649 0.371303 0.413569 H\n0.338351 0.628697 0.586431 H\n0.390355 0.319038 0.560063 H\n0.099854 0.257413 0.884478 H\n0.221454 0.463725 0.021584 H\n0.864354 0.518854 0.326902 H\n0.069700 0.776427 0.937241 H\n0.778546 0.536275 0.978416 H\n0.781017 0.272093 0.059576 H\n0.900146 0.742587 0.115522 H\n0.539408 0.580318 0.554711 H\n0.024674 0.236166 0.559846 Au\n0.975326 0.763834 0.440154 Au\n0.475326 0.236166 0.059846 Au\n0.524674 0.763834 0.940154 Au\n0.811047 0.403143 0.008628 C\n0.188953 0.596857 0.991372 C\n0.673802 0.486401 0.748578 C\n0.092644 0.738325 0.839501 C\n0.406615 0.374821 0.448393 C\n0.093385 0.374821 0.948393 C\n0.593385 0.625179 0.551607 C\n0.326198 0.513599 0.251422 C\n0.173802 0.513599 0.751422 C\n0.907356 0.261675 0.160499 C\n0.592644 0.261675 0.660499 C\n0.688953 0.403143 0.508628 C\n0.311047 0.596857 0.491372 C\n0.826198 0.486401 0.248578 C\n0.407356 0.738325 0.339501 C\n0.906615 0.625179 0.051607 C\n0.228388 0.042017 0.196819 S\n0.450931 0.860610 0.746343 S\n0.395566 0.328200 0.876287 S\n0.604434 0.671800 0.123713 S\n0.728388 0.957983 0.303181 S\n0.049069 0.860610 0.246343 S\n0.895566 0.671800 0.623713 S\n0.104434 0.328200 0.376287 S\n0.271612 0.042017 0.696819 S\n0.549069 0.139390 0.253657 S\n0.771612 0.957983 0.803181 S\n0.950931 0.139390 0.753657 S\n0.136856 0.554977 0.882884 N\n0.363144 0.554977 0.382884 N\n0.863144 0.445023 0.117116 N\n0.636856 0.445023 0.617116 N\n",
"nsites": 88,
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"elements": [
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],
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"density": 2.69125486874449,
"density_atomic": 0.0720452556200164,
"volume": 1221.4544766713393,
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"formula_full": "Te4 H48 Au4 C16 S12 N4",
"formula_reduced": "TeH12AuC4S3N",
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"energy": -438.37741151,
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"spacegroup": 14
},
{
"id": "mp-1223527",
"created_at": "2022-09-04T14:43:54.357591Z",
"structure_string": "K1 Mg3 Al1 Ge3 O10 F2\n1.0\n-5.465654 0.000000 0.000000\n2.731973 4.735171 0.000000\n-0.879192 -1.573944 -10.521354\nK Mg Al Ge O F\n1 3 1 3 10 2\ndirect\n0.999851 0.507934 0.023352 K\n0.339694 0.666111 0.490796 Mg\n0.664515 0.323124 0.491031 Mg\n0.996643 0.002889 0.491070 Mg\n0.666218 0.908583 0.228089 Al\n0.333791 0.240906 0.223478 Ge\n0.332284 0.089491 0.768949 Ge\n0.665872 0.755050 0.769126 Ge\n0.589661 0.144866 0.167863 O\n0.410366 0.555871 0.167821 O\n0.422275 0.867544 0.836002 O\n0.577234 0.444682 0.836984 O\n0.664758 0.964039 0.397064 O\n0.335408 0.298498 0.395351 O\n0.331854 0.036366 0.603142 O\n0.665324 0.698014 0.603294 O\n0.999310 0.966106 0.168613 O\n0.999340 0.022509 0.836590 O\n0.999604 0.639860 0.410713 F\n0.005997 0.367558 0.590673 F\n",
"nsites": 20,
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],
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"volume": 272.3011250648467,
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"formula_full": "K1 Mg3 Al1 Ge3 O10 F2",
"formula_reduced": "KMg3AlGe3(O5F)2",
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"energy": -133.04653162,
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"updated_at": "2021-11-28T01:36:22.014000Z",
"spacegroup": 1
},
{
"id": "mp-1234433",
"created_at": "2022-09-04T14:43:56.136749Z",
"structure_string": "Ba1 Ca1 V2 Ni3 H2 O10\n1.0\n0.203056 -6.087037 0.582574\n4.674170 -2.969640 -2.173526\n4.532877 -3.916731 6.129966\nBa Ca V Ni H O\n1 1 2 3 2 10\ndirect\n0.777381 0.630172 0.456674 Ba\n0.198267 0.381907 0.640635 Ca\n0.681480 0.034002 0.756005 V\n0.324030 0.944281 0.258655 V\n0.002054 0.001654 0.012964 Ni\n0.995984 0.501069 0.025162 Ni\n0.496720 0.499446 0.016859 Ni\n0.249038 0.762273 0.744007 H\n0.693988 0.243811 0.290892 H\n0.292953 0.186089 0.882086 O\n0.831428 0.207378 0.791009 O\n0.709838 0.827607 0.153631 O\n0.200655 0.785964 0.190194 O\n0.795876 0.674634 0.833772 O\n0.206806 0.302790 0.203261 O\n0.272288 0.779386 0.499396 O\n0.669342 0.126307 0.532208 O\n0.259742 0.703628 0.864625 O\n0.737963 0.303433 0.156297 O\n",
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],
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"formula_full": "Ba1 Ca1 V2 Ni3 H2 O10",
"formula_reduced": "BaCaV2Ni3(HO5)2",
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"energy": -129.72234522,
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},
{
"id": "mp-1173694",
"created_at": "2022-09-04T14:43:52.474050Z",
"structure_string": "Na3 Ca3 Mg3 Cr3 Si12 O36\n1.0\n4.691221 5.392746 0.000000\n-4.691221 5.392746 0.000000\n0.000000 4.375638 15.295935\nNa Ca Mg Cr Si O\n3 3 3 3 12 36\ndirect\n0.880478 0.818168 0.160036 Na\n0.468266 0.531734 0.000000 Na\n0.181832 0.119522 0.839964 Na\n0.806315 0.837465 0.667683 Ca\n0.514529 0.485471 0.500000 Ca\n0.162535 0.193685 0.332317 Ca\n0.185159 0.459729 0.670131 Mg\n0.148554 0.851446 0.500000 Mg\n0.540271 0.814841 0.329869 Mg\n0.515799 0.162333 0.166419 Cr\n0.824514 0.175486 0.000000 Cr\n0.837667 0.484201 0.833581 Cr\n0.339373 0.799947 0.657391 Si\n0.861220 0.304884 0.673577 Si\n0.470330 0.016873 0.490693 Si\n0.983127 0.529670 0.509307 Si\n0.695116 0.138780 0.326423 Si\n0.200053 0.660627 0.342609 Si\n0.797008 0.366235 0.160675 Si\n0.321612 0.870688 0.174666 Si\n0.019138 0.466350 0.993817 Si\n0.533650 0.980862 0.006183 Si\n0.129312 0.678388 0.825334 Si\n0.633765 0.202992 0.839325 Si\n0.683368 0.172684 0.733885 O\n0.070835 0.206287 0.687085 O\n0.130925 0.824485 0.628474 O\n0.843840 0.513053 0.705836 O\n0.436889 0.586058 0.643384 O\n0.484312 0.970418 0.599221 O\n0.837666 0.359061 0.566548 O\n0.885304 0.740787 0.526060 O\n0.494571 0.808866 0.460541 O\n0.191134 0.505429 0.539459 O\n0.259213 0.114696 0.473940 O\n0.640939 0.162334 0.433452 O\n0.029582 0.515688 0.400779 O\n0.413942 0.563111 0.356616 O\n0.486947 0.156160 0.294164 O\n0.175515 0.869075 0.371526 O\n0.793713 0.929165 0.312915 O\n0.827316 0.316632 0.266115 O\n0.185914 0.702382 0.234786 O\n0.240086 0.092598 0.188460 O\n0.810919 0.154020 0.130004 O\n0.535368 0.862701 0.199736 O\n0.576192 0.440953 0.149396 O\n0.966936 0.498218 0.098620 O\n0.362717 0.850430 0.068196 O\n0.756027 0.902517 0.014697 O\n0.808158 0.474129 0.963588 O\n0.525871 0.191842 0.036412 O\n0.097483 0.243973 0.985303 O\n0.149570 0.637283 0.931804 O\n0.501782 0.033064 0.901380 O\n0.559047 0.423808 0.850604 O\n0.137299 0.464632 0.800264 O\n0.845980 0.189081 0.869996 O\n0.907402 0.759914 0.811540 O\n0.297618 0.814086 0.765214 O\n",
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],
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"density": 2.856021610221651,
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}