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{
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{
"id": "mp-1202391",
"created_at": "2022-09-04T14:46:18.658460Z",
"structure_string": "K2 P2 H12 C4 N8 O8\n1.0\n5.207738 0.000000 5.754704\n5.207738 0.000000 -5.754704\n-5.207738 6.434079 0.000000\nK P H C N O\n2 2 12 4 8 8\ndirect\n0.678770 0.321230 0.000000 K\n0.428770 0.571230 0.500000 K\n0.108975 0.891025 0.500000 P\n0.358975 0.641025 0.000000 P\n0.823367 0.917941 0.970706 H\n0.082059 0.176633 0.029294 H\n0.802765 0.397339 0.470706 H\n0.602661 0.197235 0.529294 H\n0.872184 0.786063 0.104661 H\n0.213937 0.127816 0.895339 H\n0.068598 0.482477 0.604661 H\n0.517523 0.931402 0.395339 H\n0.221355 0.229918 0.588805 H\n0.770082 0.778645 0.411195 H\n0.108887 0.617450 0.088805 H\n0.382550 0.891113 0.911195 H\n0.024039 0.091381 0.279625 C\n0.908619 0.975961 0.720375 C\n0.938245 0.505586 0.779625 C\n0.494414 0.061755 0.220375 C\n0.127599 0.088554 0.460496 N\n0.911446 0.872401 0.539504 N\n0.121942 0.582897 0.960496 N\n0.417103 0.878058 0.039504 N\n0.879177 0.919359 0.107859 N\n0.080641 0.120823 0.892141 N\n0.938500 0.478681 0.607859 N\n0.521319 0.061500 0.392141 N\n0.062896 0.252267 0.277045 O\n0.747733 0.937104 0.722955 O\n0.774778 0.464149 0.777045 O\n0.535851 0.225222 0.222955 O\n0.303089 0.955441 0.698030 O\n0.044559 0.696911 0.301970 O\n0.492589 0.644941 0.198030 O\n0.355059 0.507411 0.801970 O\n",
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"P",
"H",
"C",
"N",
"O"
],
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"density_atomic": 0.09334993053759624,
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"volume_molar": 6.451146482186841,
"formula_full": "K2 P2 H12 C4 N8 O8",
"formula_reduced": "KPH6C2(NO)4",
"formula_anonymous": "ABC2D4E4F6",
"energy": -237.87957082000003,
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"band_gap": 5.2859,
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"updated_at": "2021-11-28T01:37:23.413000Z",
"spacegroup": 43
},
{
"id": "mp-756734",
"created_at": "2022-09-04T14:46:06.451664Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.062763 0.006542 5.176848\n8.898837 -0.187179 0.134908\n-0.142835 6.802836 0.008576\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.756202 0.086972 0.270536 Na\n0.254578 0.244810 0.984503 Na\n0.746415 0.746391 0.510751 Na\n0.749855 0.747745 0.000640 Na\n0.227467 0.290574 0.451552 Li\n0.235165 0.895260 0.736351 Li\n0.226221 0.644285 0.254455 Mn\n0.785570 0.361134 0.741342 Mn\n0.722251 0.414114 0.248207 P\n0.294745 0.586710 0.748268 P\n0.716351 0.045468 0.752098 C\n0.267506 0.949240 0.264952 C\n0.288758 0.094315 0.266677 O\n0.965319 0.060155 0.758752 O\n0.562614 0.162456 0.732618 O\n0.798629 0.321497 0.057653 O\n0.835891 0.325945 0.423011 O\n0.419592 0.425602 0.266706 O\n0.184610 0.425545 0.728529 O\n0.826114 0.575796 0.249138 O\n0.595544 0.571409 0.746582 O\n0.207142 0.687640 0.576428 O\n0.204028 0.674321 0.939428 O\n0.473127 0.860620 0.262368 O\n0.042279 0.887691 0.264957 O\n0.614025 0.914310 0.763497 O\n",
"nsites": 26,
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"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7871009146027435,
"density_atomic": 0.08301515777522572,
"volume": 313.1958150389639,
"volume_molar": 7.254266475413712,
"formula_full": "Na4 Li2 Mn2 P2 C2 O14",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -187.89162858,
"energy_per_atom": -7.226601099230769,
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"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.797000Z",
"spacegroup": 1
},
{
"id": "mp-1204300",
"created_at": "2022-09-04T14:45:59.269577Z",
"structure_string": "Na4 Ca4 Al12 Si18 H32 O76\n1.0\n-0.000000 -0.000000 6.604197\n9.329241 -0.000000 3.302099\n-0.000000 28.658410 3.302099\nNa Ca Al Si H O\n4 4 12 18 32 76\ndirect\n0.174490 0.433130 0.977979 Na\n0.585599 0.566870 0.022021 Na\n0.357620 0.066870 0.477979 Na\n0.902469 0.933130 0.522021 Na\n0.228516 0.954851 0.845525 Ca\n0.028892 0.045149 0.154475 Ca\n0.933367 0.545149 0.345525 Ca\n0.824041 0.454851 0.654475 Ca\n0.353607 0.074841 0.939610 Al\n0.368059 0.925159 0.060390 Al\n0.178448 0.425159 0.439610 Al\n0.043218 0.574841 0.560390 Al\n0.552005 0.402061 0.775781 Al\n0.729847 0.597939 0.224219 Al\n0.704066 0.097939 0.275781 Al\n0.077786 0.902061 0.724219 Al\n0.406942 0.573143 0.895453 Al\n0.875538 0.426857 0.104547 Al\n0.730085 0.926857 0.395453 Al\n0.052395 0.073143 0.604547 Al\n0.748565 0.000000 1.000000 Si\n0.498565 0.500000 0.500000 Si\n0.853132 0.509487 0.836206 Si\n0.198826 0.490513 0.163794 Si\n0.112620 0.990513 0.336206 Si\n0.439339 0.009487 0.663794 Si\n0.229950 0.810927 0.970954 Si\n0.011831 0.189073 0.029046 Si\n0.790877 0.689073 0.470954 Si\n0.950904 0.310927 0.529046 Si\n0.161634 0.674283 0.805840 Si\n0.641756 0.325717 0.194160 Si\n0.585917 0.825717 0.305840 Si\n0.717473 0.174283 0.694160 Si\n0.315353 0.304974 0.860659 Si\n0.480986 0.695026 0.139341 Si\n0.370327 0.195026 0.360659 Si\n0.926012 0.804974 0.639341 Si\n0.777221 0.056868 0.900643 H\n0.734731 0.943132 0.099357 H\n0.584088 0.443132 0.400643 H\n0.427863 0.556868 0.599357 H\n0.758644 0.131728 0.851182 H\n0.741554 0.868272 0.148818 H\n0.640372 0.368272 0.351182 H\n0.359826 0.631728 0.648818 H\n0.707832 0.810613 0.812324 H\n0.330770 0.189387 0.187676 H\n0.268445 0.689387 0.312324 H\n0.270157 0.310613 0.687676 H\n0.638121 0.958418 0.785993 H\n0.382532 0.041582 0.214007 H\n0.346539 0.541582 0.285993 H\n0.174114 0.458418 0.714007 H\n0.790448 0.591205 0.932244 H\n0.313897 0.408795 0.067756 H\n0.131653 0.908795 0.432244 H\n0.472692 0.091205 0.567756 H\n0.862348 0.695699 0.962565 H\n0.520613 0.304301 0.037435 H\n0.308047 0.804301 0.462565 H\n0.574913 0.195699 0.537435 H\n0.084623 0.234140 0.792060 H\n0.110823 0.765860 0.207940 H\n0.068763 0.265860 0.292060 H\n0.626683 0.734140 0.707940 H\n0.195086 0.107601 0.754353 H\n0.057039 0.892399 0.245647 H\n0.052686 0.392399 0.254353 H\n0.699438 0.607601 0.745647 H\n0.688079 0.543759 0.884301 O\n0.116139 0.456241 0.115699 O\n0.981838 0.956241 0.384301 O\n0.322380 0.043759 0.615699 O\n0.740092 0.476995 0.793003 O\n0.010089 0.523005 0.206997 O\n0.967086 0.023005 0.293003 O\n0.283094 0.976995 0.706997 O\n0.618490 0.036701 0.954002 O\n0.609193 0.963299 0.045998 O\n0.405191 0.463299 0.454002 O\n0.322492 0.536701 0.545998 O\n0.326073 0.150141 0.883879 O\n0.360092 0.849859 0.116121 O\n0.226213 0.349859 0.383879 O\n0.959951 0.650141 0.616121 O\n0.115073 0.829777 0.780529 O\n0.725379 0.170223 0.219471 O\n0.694849 0.670223 0.280529 O\n0.645602 0.329777 0.719471 O\n0.313363 0.647181 0.951635 O\n0.912179 0.352819 0.048365 O\n0.710544 0.852819 0.451635 O\n0.014998 0.147181 0.548365 O\n0.273236 0.692722 0.852518 O\n0.818476 0.307278 0.147482 O\n0.715958 0.807278 0.352518 O\n0.875754 0.192722 0.647482 O\n0.507720 0.278324 0.817821 O\n0.603864 0.721676 0.182179 O\n0.536043 0.221676 0.317821 O\n0.075541 0.778324 0.682179 O\n0.179217 0.187141 0.983005 O\n0.349363 0.812859 0.016995 O\n0.116358 0.312859 0.483005 O\n0.912221 0.687141 0.516995 O\n0.282273 0.920224 0.930587 O\n0.133084 0.079776 0.069413 O\n0.952497 0.579776 0.430587 O\n0.962860 0.420224 0.569413 O\n0.303650 0.540445 0.772868 O\n0.616964 0.459555 0.227132 O\n0.594096 0.959555 0.272868 O\n0.826519 0.040445 0.727132 O\n0.339133 0.414845 0.899056 O\n0.653034 0.585155 0.100944 O\n0.503978 0.085155 0.399056 O\n0.988189 0.914845 0.600944 O\n0.072383 0.373440 0.842336 O\n0.288158 0.626560 0.157664 O\n0.195823 0.126560 0.342336 O\n0.664718 0.873440 0.657664 O\n0.923293 0.654020 0.823246 O\n0.400559 0.345980 0.176754 O\n0.327313 0.845980 0.323246 O\n0.496539 0.154020 0.676754 O\n0.965619 0.859989 0.985829 O\n0.811437 0.140011 0.014171 O\n0.575608 0.640011 0.485829 O\n0.701448 0.359989 0.514171 O\n0.861643 0.066750 0.870797 O\n0.799190 0.933250 0.129203 O\n0.678393 0.433250 0.370797 O\n0.482440 0.566750 0.629203 O\n0.580628 0.892523 0.804974 O\n0.278124 0.107477 0.195026 O\n0.223150 0.607477 0.304974 O\n0.135601 0.392523 0.695026 O\n0.840698 0.602469 0.962774 O\n0.405941 0.397531 0.037226 O\n0.193167 0.897531 0.462774 O\n0.553472 0.102469 0.537226 O\n0.143340 0.130654 0.787529 O\n0.061524 0.869346 0.212471 O\n0.023994 0.369346 0.287529 O\n0.680870 0.630654 0.712471 O\n",
"nsites": 146,
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"elements": [
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"Ca",
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],
"chemical_system": "Al-Ca-H-Na-O-Si",
"density": 2.1910321970855757,
"density_atomic": 0.08268646632058012,
"volume": 1765.706124554286,
"volume_molar": 7.283103303328768,
"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
"formula_reduced": "Na2Ca2Al6Si9(H8O19)2",
"formula_anonymous": "A2B2C6D9E16F38",
"energy": -1027.10251141,
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"updated_at": "2021-11-28T01:37:14.938000Z",
"spacegroup": 43
},
{
"id": "mp-1204843",
"created_at": "2022-09-04T14:46:04.316315Z",
"structure_string": "Rb4 C8 S8 N4 O20 F24\n1.0\n-8.359162 8.359162 3.877797\n8.359162 -8.359162 3.877797\n8.359162 8.359162 -3.877797\nRb C S N O F\n4 8 8 4 20 24\ndirect\n0.517626 0.916464 0.942630 Rb\n0.973833 0.574996 0.057370 Rb\n0.425004 0.482374 0.398837 Rb\n0.083536 0.026167 0.601163 Rb\n0.611278 0.960386 0.570049 C\n0.390338 0.041230 0.429951 C\n0.958770 0.388722 0.349108 C\n0.039614 0.609662 0.650892 C\n0.124337 0.290426 0.935745 C\n0.354681 0.188592 0.064255 C\n0.811408 0.875663 0.166089 C\n0.709574 0.645319 0.833911 C\n0.730353 0.958882 0.672759 S\n0.286122 0.057593 0.327241 S\n0.942407 0.269647 0.228529 S\n0.041118 0.713878 0.771471 S\n0.045215 0.328239 0.830209 S\n0.498030 0.215006 0.169791 S\n0.784994 0.954785 0.283024 S\n0.671761 0.501970 0.716976 S\n0.947719 0.175000 0.715263 N\n0.459737 0.232456 0.284737 N\n0.767544 0.052281 0.227281 N\n0.825000 0.540263 0.772719 N\n0.630416 0.885515 0.757143 O\n0.128372 0.873273 0.242857 O\n0.126727 0.369584 0.255099 O\n0.114485 0.871628 0.744902 O\n0.720207 0.849424 0.602179 O\n0.247245 0.118028 0.397821 O\n0.881972 0.279793 0.129217 O\n0.150576 0.752755 0.870783 O\n0.919792 0.297053 0.873906 O\n0.423147 0.045886 0.126094 O\n0.954114 0.080208 0.377261 O\n0.702947 0.576853 0.622739 O\n0.220916 0.514535 0.822493 O\n0.692041 0.398423 0.177507 O\n0.601577 0.779084 0.293619 O\n0.485465 0.307959 0.706381 O\n0.609890 0.210230 0.858102 O\n0.352129 0.751788 0.141898 O\n0.248212 0.390110 0.600340 O\n0.789770 0.647871 0.399660 O\n0.436617 0.778674 0.510057 F\n0.268618 0.926561 0.489943 F\n0.073439 0.563383 0.342057 F\n0.221326 0.731382 0.657943 F\n0.712362 0.056683 0.498256 F\n0.558427 0.214106 0.501744 F\n0.785894 0.287638 0.344321 F\n0.943317 0.441573 0.655679 F\n0.593083 0.041488 0.626261 F\n0.415228 0.966822 0.373739 F\n0.033178 0.406917 0.448406 F\n0.958512 0.584772 0.551594 F\n0.206618 0.272810 0.891958 F\n0.380852 0.314660 0.108042 F\n0.685340 0.793382 0.066192 F\n0.727190 0.619148 0.933808 F\n0.974297 0.131072 0.963420 F\n0.167653 0.010877 0.036580 F\n0.989123 0.025703 0.156776 F\n0.868928 0.832347 0.843224 F\n0.252064 0.440422 0.030202 F\n0.410220 0.221863 0.969798 F\n0.778137 0.747936 0.188358 F\n0.559578 0.589780 0.811642 F\n",
"nsites": 68,
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"C",
"S",
"N",
"O",
"F"
],
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"density_atomic": 0.06273911196676647,
"volume": 1083.8534028983431,
"volume_molar": 9.598702581557081,
"formula_full": "Rb4 C8 S8 N4 O20 F24",
"formula_reduced": "RbC2S2NO5F6",
"formula_anonymous": "ABC2D2E5F6",
"energy": -387.17704569,
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"updated_at": "2021-11-28T01:37:19.828000Z",
"spacegroup": 82
},
{
"id": "mp-1233016",
"created_at": "2022-09-04T14:45:54.194556Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.046885 -5.654546 0.307623\n-5.534458 0.048148 0.014774\n0.002511 0.411913 -8.939256\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.424761 0.516970 0.788418 Sr\n0.994129 0.019809 0.235059 Sr\n0.893951 0.030277 0.831823 Pr\n0.474212 0.478939 0.248258 Pr\n0.215237 0.021991 0.593283 Mg\n0.967756 0.520204 0.044669 Fe\n0.611997 0.970987 0.460625 Fe\n0.048987 0.502697 0.483540 Ru\n0.459439 0.996128 0.008785 Ru\n0.046275 0.335301 0.682886 O\n0.464482 0.048587 0.773836 O\n0.037609 0.586204 0.254731 O\n0.500949 0.908723 0.236912 O\n0.261288 0.233202 0.421138 O\n0.729107 0.252892 0.039564 O\n0.700975 0.734530 0.984642 O\n0.355438 0.706565 0.518314 O\n0.902205 0.825810 0.580729 O\n0.178033 0.761230 0.959892 O\n0.219331 0.264361 0.034811 O\n0.763836 0.296498 0.418090 O\n",
"nsites": 21,
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"elements": [
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"Ru",
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],
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"density": 5.87482457640654,
"density_atomic": 0.07526055010308925,
"volume": 279.03064714827275,
"volume_molar": 8.001723016575196,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.91079529,
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"spacegroup": 1
},
{
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}