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{
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"results": [
{
"id": "mp-1198950",
"created_at": "2022-09-04T14:42:01.403090Z",
"structure_string": "K2 In2 H16 C8 O24\n1.0\n-5.645123 5.645123 4.493761\n5.645123 -5.645123 4.493761\n5.645123 5.645123 -4.493761\nK In H C O\n2 2 16 8 24\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.000000 0.000000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.115267 0.194891 0.583051 H\n0.611840 0.532216 0.416949 H\n0.782216 0.865267 0.420376 H\n0.444891 0.361840 0.579624 H\n0.134733 0.555109 0.916949 H\n0.638160 0.217784 0.083051 H\n0.467784 0.884733 0.079624 H\n0.805109 0.388160 0.920376 H\n0.844669 0.992429 0.325015 H\n0.667414 0.519654 0.674985 H\n0.769654 0.594669 0.352240 H\n0.242429 0.417414 0.647760 H\n0.405331 0.757571 0.174985 H\n0.582586 0.230346 0.825015 H\n0.480346 0.155331 0.147760 H\n0.007571 0.332586 0.852240 H\n0.021739 0.797140 0.229689 C\n0.567451 0.792050 0.770311 C\n0.042050 0.771739 0.724599 C\n0.047140 0.317451 0.275401 C\n0.228261 0.952860 0.270311 C\n0.682549 0.957950 0.729689 C\n0.207950 0.978261 0.775401 C\n0.202860 0.432549 0.224599 C\n0.893667 0.784674 0.124130 O\n0.660544 0.769536 0.875870 O\n0.019536 0.643667 0.608992 O\n0.034674 0.410544 0.391008 O\n0.356333 0.965326 0.375869 O\n0.589456 0.980464 0.624130 O\n0.230464 0.106333 0.891008 O\n0.215326 0.339456 0.108992 O\n0.995339 0.692858 0.306112 O\n0.386745 0.689227 0.693888 O\n0.939227 0.745339 0.802481 O\n0.942858 0.136745 0.197519 O\n0.254661 0.057142 0.193888 O\n0.863255 0.060773 0.806112 O\n0.310773 0.004661 0.697519 O\n0.307142 0.613255 0.302481 O\n0.248016 0.312865 0.645834 O\n0.667031 0.602182 0.354166 O\n0.852182 0.998016 0.435150 O\n0.562865 0.417031 0.564850 O\n0.001984 0.437135 0.854166 O\n0.582969 0.147818 0.145834 O\n0.397818 0.751984 0.064850 O\n0.687135 0.332969 0.935150 O\n",
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"In",
"H",
"C",
"O"
],
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"density": 2.3308000801061994,
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"volume": 572.8181631563959,
"volume_molar": 6.633830016177812,
"formula_full": "K2 In2 H16 C8 O24",
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"energy": -333.48205524,
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"updated_at": "2021-11-28T01:35:37.941000Z",
"spacegroup": 88
},
{
"id": "mp-1076570",
"created_at": "2022-09-04T14:48:15.312364Z",
"structure_string": "Sr7 Ca1 Ti7 Mn1 O24\n1.0\n5.545317 -5.544408 0.000000\n5.545317 5.544408 0.000000\n0.001817 0.000000 7.841619\nSr Ca Ti Mn O\n7 1 7 1 24\ndirect\n0.248820 0.248820 0.751237 Sr\n0.751165 0.248842 0.751165 Sr\n0.751237 0.248820 0.248820 Sr\n0.248842 0.751165 0.751165 Sr\n0.751137 0.751137 0.751137 Sr\n0.248820 0.751237 0.248820 Sr\n0.751165 0.751165 0.248842 Sr\n0.248868 0.248868 0.248868 Ca\n0.499192 0.000586 0.000586 Ti\n0.000586 0.000586 0.499192 Ti\n0.499421 0.000541 0.499421 Ti\n0.000586 0.499192 0.000586 Ti\n0.499421 0.499421 0.000541 Ti\n0.000541 0.499421 0.499421 Ti\n0.499462 0.499462 0.499462 Ti\n0.000500 0.000500 0.000500 Mn\n0.001812 0.247356 0.001812 O\n0.498397 0.249141 0.001630 O\n0.001630 0.249141 0.498397 O\n0.498352 0.249739 0.498352 O\n0.000202 0.752512 0.000202 O\n0.499763 0.750888 0.000252 O\n0.000252 0.750888 0.499763 O\n0.499748 0.750259 0.499748 O\n0.000202 0.000202 0.752512 O\n0.499763 0.000252 0.750888 O\n0.001812 0.001812 0.247356 O\n0.498397 0.001630 0.249141 O\n0.000252 0.499763 0.750888 O\n0.499748 0.499748 0.750259 O\n0.001630 0.498397 0.249141 O\n0.498352 0.498352 0.249739 O\n0.247356 0.001812 0.001812 O\n0.752512 0.000202 0.000202 O\n0.249141 0.001630 0.498397 O\n0.750888 0.000252 0.499763 O\n0.249141 0.498397 0.001630 O\n0.750888 0.499763 0.000252 O\n0.249739 0.498352 0.498352 O\n0.750259 0.499748 0.499748 O\n",
"nsites": 40,
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.915647546453928,
"density_atomic": 0.08295502507345884,
"volume": 482.1889929462255,
"volume_molar": 7.259524971112042,
"formula_full": "Sr7 Ca1 Ti7 Mn1 O24",
"formula_reduced": "Sr7CaTi7MnO24",
"formula_anonymous": "ABC7D7E24",
"energy": -333.48887996,
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"updated_at": "2021-11-28T01:38:45.703000Z",
"spacegroup": 160
},
{
"id": "mp-562742",
"created_at": "2022-09-04T14:45:42.817615Z",
"structure_string": "Co6 P8 Pb2 O28\n1.0\n7.864203 0.000000 0.000000\n0.000000 7.586715 0.000000\n0.000000 3.589283 8.910914\nCo P Pb O\n6 8 2 28\ndirect\n0.625226 0.685956 0.472574 Co\n0.874774 0.685956 0.972574 Co\n0.374774 0.314044 0.527426 Co\n0.125226 0.314044 0.027426 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.055406 0.105440 0.798961 P\n0.296924 0.609808 0.693796 P\n0.796924 0.390192 0.806204 P\n0.444594 0.105440 0.298961 P\n0.703076 0.390192 0.306204 P\n0.944594 0.894560 0.201039 P\n0.555406 0.894560 0.701039 P\n0.203076 0.609808 0.193796 P\n0.000000 0.000000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n0.370869 0.814967 0.677911 O\n0.114351 0.229479 0.636485 O\n0.077662 0.525340 0.112600 O\n0.614351 0.770521 0.863515 O\n0.422338 0.525340 0.612600 O\n0.885649 0.770521 0.363515 O\n0.675682 0.873776 0.583386 O\n0.374573 0.652768 0.113096 O\n0.289940 0.500088 0.864340 O\n0.210060 0.500088 0.364340 O\n0.870869 0.185033 0.822089 O\n0.922338 0.474660 0.887400 O\n0.577662 0.474660 0.387400 O\n0.824318 0.873776 0.083386 O\n0.629131 0.185033 0.322089 O\n0.324318 0.126224 0.416614 O\n0.175682 0.126224 0.916614 O\n0.789940 0.499912 0.635660 O\n0.517950 0.097014 0.690630 O\n0.125427 0.652768 0.613096 O\n0.385649 0.229479 0.136485 O\n0.017950 0.902986 0.809370 O\n0.625427 0.347232 0.886904 O\n0.874573 0.347232 0.386904 O\n0.129131 0.814967 0.177911 O\n0.982050 0.097014 0.190630 O\n0.482050 0.902986 0.309370 O\n0.710060 0.499912 0.135660 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Co-O-P-Pb",
"density": 4.57184958525301,
"density_atomic": 0.08276027763457441,
"volume": 531.6560221593348,
"volume_molar": 7.276607730329985,
"formula_full": "Co6 P8 Pb2 O28",
"formula_reduced": "Co3P4PbO14",
"formula_anonymous": "AB3C4D14",
"energy": -333.49736368000003,
"energy_per_atom": -7.579485538181819,
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"updated_at": "2021-11-28T01:37:16.349000Z",
"spacegroup": 14
},
{
"id": "mp-676988",
"created_at": "2022-09-04T14:40:18.393524Z",
"structure_string": "Na6 Ho2 Ti4 Nb4 O24\n1.0\n5.458654 0.000000 0.000000\n0.000000 5.637781 0.000000\n0.000000 0.000000 15.438893\nNa Ho Ti Nb O\n6 2 4 4 24\ndirect\n0.757397 0.963191 0.248137 Na\n0.757397 0.963191 0.751863 Na\n0.242603 0.463191 0.751863 Na\n0.242603 0.463191 0.248137 Na\n0.260096 0.521110 0.500000 Na\n0.739904 0.021110 0.500000 Na\n0.263788 0.568680 0.000000 Ho\n0.736212 0.068680 0.000000 Ho\n0.763600 0.529117 0.873226 Ti\n0.763600 0.529117 0.126774 Ti\n0.236400 0.029117 0.126774 Ti\n0.236400 0.029117 0.873226 Ti\n0.747596 0.480798 0.372485 Nb\n0.747596 0.480798 0.627515 Nb\n0.252404 0.980798 0.627515 Nb\n0.252404 0.980798 0.372485 Nb\n0.852613 0.461182 0.000000 O\n0.833762 0.490408 0.500000 O\n0.966214 0.221620 0.350313 O\n0.948043 0.194279 0.137647 O\n0.966214 0.221620 0.649687 O\n0.948043 0.194279 0.862353 O\n0.051957 0.694279 0.137647 O\n0.033786 0.721620 0.350313 O\n0.033786 0.721620 0.649687 O\n0.051957 0.694279 0.862353 O\n0.147387 0.961182 0.000000 O\n0.166238 0.990408 0.500000 O\n0.330143 0.022757 0.245474 O\n0.330143 0.022757 0.754526 O\n0.464602 0.286382 0.395027 O\n0.450756 0.281188 0.908604 O\n0.450756 0.281188 0.091396 O\n0.464602 0.286382 0.604973 O\n0.549244 0.781188 0.908604 O\n0.549244 0.781188 0.091396 O\n0.535398 0.786382 0.395027 O\n0.535398 0.786382 0.604973 O\n0.669857 0.522757 0.245474 O\n0.669857 0.522757 0.754526 O\n",
"nsites": 40,
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"elements": [
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"Ho",
"Ti",
"Nb",
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],
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"density": 4.944908733761279,
"density_atomic": 0.08418797534040422,
"volume": 475.1272356683325,
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"formula_full": "Na6 Ho2 Ti4 Nb4 O24",
"formula_reduced": "Na3HoTi2Nb2O12",
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"energy": -333.52246084,
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"spacegroup": 26
},
{
"id": "mp-1244986",
"created_at": "2022-09-04T14:46:26.312679Z",
"structure_string": "Zn50 S50\n1.0\n12.878218 0.223662 0.683473\n0.117256 13.580750 -0.869554\n0.786697 -0.906490 14.310592\nZn S\n50 50\ndirect\n0.302774 0.786708 0.919813 Zn\n0.350988 0.285445 0.070498 Zn\n0.530714 0.220002 0.010407 Zn\n0.509563 0.289486 0.673803 Zn\n0.152863 0.075207 0.212392 Zn\n0.004206 0.538672 0.513217 Zn\n0.211181 0.019143 0.772985 Zn\n0.612761 0.042272 0.195127 Zn\n0.093204 0.157544 0.878280 Zn\n0.469662 0.965497 0.736016 Zn\n0.798303 0.465639 0.187552 Zn\n0.650207 0.754225 0.071702 Zn\n0.829246 0.830985 0.148260 Zn\n0.933048 0.986414 0.047987 Zn\n0.091234 0.636135 0.095226 Zn\n0.649437 0.504224 0.049235 Zn\n0.245233 0.174913 0.568338 Zn\n0.117535 0.812156 0.286133 Zn\n0.722993 0.053830 0.423029 Zn\n0.016876 0.051971 0.670864 Zn\n0.031361 0.194981 0.102006 Zn\n0.514395 0.902033 0.400663 Zn\n0.840460 0.207709 0.269620 Zn\n0.707765 0.258405 0.557817 Zn\n0.236320 0.067926 0.941105 Zn\n0.300414 0.716896 0.676846 Zn\n0.972433 0.812526 0.996991 Zn\n0.403228 0.654708 0.001820 Zn\n0.769927 0.230601 0.010055 Zn\n0.706802 0.886199 0.443912 Zn\n0.294010 0.786244 0.099216 Zn\n0.215962 0.492772 0.588581 Zn\n0.565956 0.770493 0.498334 Zn\n0.224154 0.329522 0.355766 Zn\n0.517707 0.163243 0.439025 Zn\n0.930384 0.794673 0.476995 Zn\n0.519492 0.322901 0.179657 Zn\n0.785218 0.455054 0.678407 Zn\n0.028795 0.350462 0.772578 Zn\n0.549778 0.607031 0.315961 Zn\n0.307277 0.546704 0.270444 Zn\n0.482315 0.513518 0.493282 Zn\n0.249041 0.342323 0.829709 Zn\n0.863094 0.630194 0.262690 Zn\n0.607612 0.058540 0.795361 Zn\n0.784416 0.649641 0.538801 Zn\n0.044104 0.451286 0.056933 Zn\n0.898743 0.578477 0.086310 Zn\n0.214934 0.584660 0.854124 Zn\n0.176864 0.836022 0.545189 Zn\n0.775257 0.824839 0.569903 S\n0.962467 0.082211 0.208528 S\n0.422138 0.831929 0.617739 S\n0.930976 0.137257 0.980299 S\n0.347435 0.094002 0.678397 S\n0.219871 0.163172 0.082244 S\n0.898722 0.367950 0.273051 S\n0.974934 0.756094 0.203762 S\n0.660899 0.199340 0.156458 S\n0.880499 0.582211 0.645267 S\n0.577608 0.142292 0.582138 S\n0.630128 0.408430 0.633110 S\n0.363992 0.281896 0.475776 S\n0.128400 0.719646 0.955273 S\n0.387749 0.602031 0.399182 S\n0.710936 0.218178 0.393710 S\n0.367128 0.659539 0.797282 S\n0.219881 0.664808 0.207035 S\n0.102598 0.914034 0.697834 S\n0.627819 0.604392 0.469803 S\n0.799948 0.404847 0.017816 S\n0.844886 0.085964 0.659621 S\n0.658168 0.192993 0.890080 S\n0.242688 0.157263 0.326993 S\n0.578010 0.626446 0.980996 S\n0.106116 0.199525 0.693072 S\n0.609429 0.470459 0.207242 S\n0.117345 0.405082 0.483970 S\n0.366745 0.391659 0.945400 S\n0.925290 0.627192 0.410596 S\n0.041997 0.351456 0.188265 S\n0.830748 0.697166 0.009556 S\n0.586420 0.753436 0.248076 S\n0.179571 0.665641 0.585162 S\n0.196154 0.911077 0.182609 S\n0.167206 0.460095 0.745018 S\n0.698195 0.922278 0.088183 S\n0.380849 0.218861 0.773285 S\n0.391193 0.401595 0.575479 S\n0.735269 0.775148 0.288759 S\n0.335756 0.377240 0.227360 S\n0.088101 0.332242 0.921577 S\n0.347727 0.905325 0.521388 S\n0.490153 0.038110 0.320926 S\n0.853117 0.328820 0.753852 S\n0.344859 0.938316 0.873214 S\n0.866621 0.226131 0.627573 S\n0.069401 0.879561 0.438682 S\n0.191161 0.083878 0.440768 S\n0.282281 0.524529 0.991318 S\n",
"nsites": 100,
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"elements": [
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"S"
],
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"volume": 2484.8089939844735,
"volume_molar": 14.963869523488494,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
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"energy": -333.52327799,
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},
{
"id": "mp-1048260",
"created_at": "2022-09-04T14:40:08.852122Z",
"structure_string": "Mn4 Zn4 P8 O28\n1.0\n8.573073 0.000000 0.000000\n0.000000 7.126499 0.000000\n0.000000 3.552466 8.527749\nMn Zn P O\n4 4 8 28\ndirect\n0.069476 0.763440 0.608796 Mn\n0.930524 0.236560 0.391204 Mn\n0.569476 0.236560 0.891204 Mn\n0.430524 0.763440 0.108796 Mn\n0.941230 0.301063 0.816794 Zn\n0.441230 0.698937 0.683206 Zn\n0.558770 0.301063 0.316794 Zn\n0.058770 0.698937 0.183206 Zn\n0.735013 0.937542 0.242837 P\n0.223288 0.466963 0.969588 P\n0.764987 0.937542 0.742837 P\n0.276712 0.466963 0.469588 P\n0.235013 0.062458 0.257163 P\n0.723288 0.533037 0.530412 P\n0.776712 0.533037 0.030412 P\n0.264987 0.062458 0.757163 P\n0.178219 0.251158 0.100946 O\n0.609153 0.888338 0.690162 O\n0.890847 0.888338 0.190162 O\n0.383881 0.454293 0.897729 O\n0.821781 0.748842 0.899054 O\n0.102950 0.029913 0.377200 O\n0.616119 0.545707 0.102271 O\n0.090352 0.508118 0.849747 O\n0.271275 0.622735 0.548049 O\n0.897050 0.970087 0.622800 O\n0.397050 0.029913 0.877200 O\n0.760269 0.117514 0.796792 O\n0.260269 0.882486 0.703208 O\n0.321781 0.251158 0.600946 O\n0.602950 0.970087 0.122800 O\n0.109153 0.111662 0.809838 O\n0.239731 0.882486 0.203208 O\n0.909648 0.491882 0.150253 O\n0.228725 0.622735 0.048049 O\n0.771275 0.377265 0.951951 O\n0.883881 0.545707 0.602271 O\n0.409648 0.508118 0.349747 O\n0.590352 0.491882 0.650253 O\n0.390847 0.111662 0.309838 O\n0.739731 0.117514 0.296792 O\n0.116119 0.454293 0.397729 O\n0.728725 0.377265 0.451951 O\n0.678219 0.748842 0.399054 O\n",
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],
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"density_atomic": 0.08445114011280214,
"volume": 521.011320169613,
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"formula_full": "Mn4 Zn4 P8 O28",
"formula_reduced": "MnZnP2O7",
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