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{
"id": "mp-1204478",
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"structure_string": "Fe4 H64 C16 N8 Cl20\n1.0\n10.859506 0.000000 0.000000\n0.000000 16.021865 0.000000\n-4.577017 0.000000 10.581090\nFe H C N Cl\n4 64 16 8 20\ndirect\n0.235170 0.876168 0.360565 Fe\n0.764830 0.376168 0.139435 Fe\n0.764830 0.123832 0.639435 Fe\n0.235170 0.623832 0.860565 Fe\n0.607514 0.724044 0.327748 H\n0.392486 0.224044 0.172252 H\n0.392486 0.275956 0.672252 H\n0.607514 0.775956 0.827748 H\n0.607586 0.779033 0.201473 H\n0.392414 0.279033 0.298527 H\n0.392414 0.220967 0.798527 H\n0.607586 0.720967 0.701473 H\n0.647826 0.095523 0.042103 H\n0.352174 0.595523 0.457897 H\n0.352174 0.904477 0.957897 H\n0.647826 0.404477 0.542103 H\n0.680789 0.993177 0.058729 H\n0.319211 0.493177 0.441271 H\n0.319211 0.006823 0.941271 H\n0.680789 0.506823 0.558729 H\n0.835271 0.819749 0.315682 H\n0.164729 0.319749 0.184318 H\n0.164729 0.180251 0.684318 H\n0.835271 0.680251 0.815682 H\n0.729768 0.850061 0.395679 H\n0.270232 0.350061 0.104321 H\n0.270232 0.149939 0.604321 H\n0.729768 0.649939 0.895679 H\n0.836931 0.760431 0.448659 H\n0.163069 0.260431 0.051341 H\n0.163069 0.239569 0.551341 H\n0.836931 0.739569 0.948659 H\n0.778772 0.633072 0.318176 H\n0.221228 0.133072 0.181824 H\n0.221228 0.366928 0.681824 H\n0.778772 0.866928 0.818176 H\n0.628243 0.631577 0.176942 H\n0.371757 0.131577 0.323058 H\n0.371757 0.368423 0.823058 H\n0.628243 0.868423 0.676942 H\n0.771367 0.689418 0.180656 H\n0.228633 0.189418 0.319344 H\n0.228633 0.310582 0.819344 H\n0.771367 0.810582 0.680656 H\n0.785186 0.121259 0.262083 H\n0.214814 0.621259 0.237917 H\n0.214814 0.878741 0.737917 H\n0.785186 0.378741 0.762083 H\n0.651605 0.048667 0.237332 H\n0.348395 0.548667 0.262668 H\n0.348395 0.951333 0.762668 H\n0.651605 0.451333 0.737332 H\n0.820434 0.011776 0.280085 H\n0.179566 0.511776 0.219915 H\n0.179566 0.988224 0.719915 H\n0.820434 0.488224 0.780085 H\n0.915720 0.015346 0.114777 H\n0.084280 0.515346 0.385223 H\n0.084280 0.984654 0.885223 H\n0.915720 0.484654 0.614777 H\n0.817853 0.063968 0.965233 H\n0.182147 0.563968 0.534767 H\n0.182147 0.936032 0.034767 H\n0.817853 0.436032 0.465233 H\n0.888155 0.125976 0.105164 H\n0.111845 0.625976 0.394836 H\n0.111845 0.874024 0.894836 H\n0.888155 0.374024 0.605164 H\n0.775304 0.797656 0.366553 C\n0.224696 0.297656 0.133447 C\n0.224696 0.202344 0.633447 C\n0.775304 0.702344 0.866553 C\n0.714808 0.668830 0.235490 C\n0.285192 0.168830 0.264510 C\n0.285192 0.331170 0.764510 C\n0.714808 0.831170 0.735490 C\n0.746469 0.059010 0.227787 C\n0.253531 0.559010 0.272213 C\n0.253531 0.940990 0.772213 C\n0.746469 0.440990 0.727787 C\n0.844747 0.065288 0.067108 C\n0.155253 0.565288 0.432892 C\n0.155253 0.934712 0.932892 C\n0.844747 0.434712 0.567108 C\n0.665502 0.743865 0.280015 N\n0.334498 0.243865 0.219985 N\n0.334498 0.256135 0.719985 N\n0.665502 0.756135 0.780015 N\n0.721608 0.052538 0.091649 N\n0.278392 0.552538 0.408351 N\n0.278392 0.947462 0.908351 N\n0.721608 0.447462 0.591649 N\n0.158800 0.992429 0.410976 Cl\n0.841200 0.492429 0.089024 Cl\n0.841200 0.007571 0.589024 Cl\n0.158800 0.507571 0.910976 Cl\n0.307734 0.790801 0.523661 Cl\n0.692266 0.290801 0.976339 Cl\n0.692266 0.209199 0.476339 Cl\n0.307734 0.709199 0.023661 Cl\n0.066228 0.817036 0.203737 Cl\n0.933772 0.317036 0.296263 Cl\n0.933772 0.182964 0.796263 Cl\n0.066228 0.682964 0.703737 Cl\n0.399012 0.905419 0.299327 Cl\n0.600988 0.405419 0.200673 Cl\n0.600988 0.094581 0.700673 Cl\n0.399012 0.594581 0.799327 Cl\n0.600227 0.866335 0.014253 Cl\n0.399773 0.366335 0.485747 Cl\n0.399773 0.133665 0.985747 Cl\n0.600227 0.633665 0.514253 Cl\n",
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"elements": [
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"H",
"C",
"N",
"Cl"
],
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"density": 1.1736283208399054,
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"volume_molar": 9.898888348192537,
"formula_full": "Fe4 H64 C16 N8 Cl20",
"formula_reduced": "FeH16C4N2Cl5",
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"updated_at": "2021-11-28T01:35:25.463000Z",
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},
{
"id": "mp-1213446",
"created_at": "2022-09-04T14:47:13.386945Z",
"structure_string": "K4 Fe6 S12 O76\n1.0\n4.857044 -8.412647 0.000000\n4.857044 8.412647 0.000000\n0.000000 0.000000 19.117945\nK Fe S O\n4 6 12 76\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.819757 0.040291 0.750000 Fe\n0.180243 0.959709 0.250000 Fe\n0.220534 0.180243 0.750000 Fe\n0.779466 0.819757 0.250000 Fe\n0.959709 0.779466 0.750000 Fe\n0.040291 0.220534 0.250000 Fe\n0.677759 0.735097 0.860469 S\n0.322241 0.264903 0.139531 S\n0.057339 0.322241 0.860469 S\n0.322241 0.264903 0.360469 S\n0.942661 0.677759 0.139531 S\n0.677759 0.735097 0.639531 S\n0.264903 0.942661 0.860469 S\n0.942661 0.677759 0.360469 S\n0.735097 0.057339 0.139531 S\n0.057339 0.322241 0.639531 S\n0.735097 0.057339 0.360469 S\n0.264903 0.942661 0.639531 S\n0.666667 0.333333 0.880506 O\n0.333333 0.666667 0.119494 O\n0.333333 0.666667 0.380506 O\n0.666667 0.333333 0.619494 O\n0.722563 0.774567 0.933588 O\n0.277437 0.225433 0.066412 O\n0.052004 0.277437 0.933588 O\n0.277437 0.225433 0.433588 O\n0.947996 0.722563 0.066412 O\n0.722563 0.774567 0.566412 O\n0.225433 0.947996 0.933588 O\n0.947996 0.722563 0.433588 O\n0.774567 0.052004 0.066412 O\n0.052004 0.277437 0.566412 O\n0.774567 0.052004 0.433588 O\n0.225433 0.947996 0.566412 O\n0.630709 0.092868 0.750000 O\n0.369291 0.907132 0.250000 O\n0.462159 0.369291 0.750000 O\n0.537841 0.630709 0.250000 O\n0.907132 0.537841 0.750000 O\n0.092868 0.462159 0.250000 O\n0.642958 0.143931 0.941065 O\n0.357042 0.856069 0.058935 O\n0.500973 0.357042 0.941065 O\n0.357042 0.856069 0.441065 O\n0.499027 0.642958 0.058935 O\n0.642958 0.143931 0.558935 O\n0.856069 0.499027 0.941065 O\n0.499027 0.642958 0.441065 O\n0.143931 0.500973 0.058935 O\n0.500973 0.357042 0.558935 O\n0.143931 0.500973 0.441065 O\n0.856069 0.499027 0.558935 O\n0.515922 0.601475 0.850559 O\n0.484078 0.398525 0.149441 O\n0.085552 0.484078 0.850559 O\n0.484078 0.398525 0.350559 O\n0.914448 0.515922 0.149441 O\n0.515922 0.601475 0.649441 O\n0.398525 0.914448 0.850559 O\n0.914448 0.515922 0.350559 O\n0.601475 0.085552 0.149441 O\n0.085552 0.484078 0.649441 O\n0.601475 0.085552 0.350559 O\n0.398525 0.914448 0.649441 O\n0.901576 0.205635 0.825990 O\n0.098424 0.794365 0.174010 O\n0.304059 0.098424 0.825990 O\n0.098424 0.794365 0.325990 O\n0.695941 0.901576 0.174010 O\n0.901576 0.205635 0.674010 O\n0.794365 0.695941 0.825990 O\n0.695941 0.901576 0.325990 O\n0.205635 0.304059 0.174010 O\n0.304059 0.098424 0.674010 O\n0.205635 0.304059 0.325990 O\n0.794365 0.695941 0.674010 O\n0.666667 0.333333 0.499912 O\n0.333333 0.666667 0.500088 O\n0.333333 0.666667 0.999912 O\n0.666667 0.333333 0.000088 O\n0.689743 0.878968 0.823739 O\n0.310257 0.121032 0.176261 O\n0.189225 0.310257 0.823739 O\n0.310257 0.121032 0.323739 O\n0.810775 0.689743 0.176261 O\n0.689743 0.878968 0.676261 O\n0.121032 0.810775 0.823739 O\n0.810775 0.689743 0.323739 O\n0.878968 0.189225 0.176261 O\n0.189225 0.310257 0.676261 O\n0.878968 0.189225 0.323739 O\n0.121032 0.810775 0.676261 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
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"formula_full": "K4 Fe6 S12 O76",
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"spacegroup": 176
},
{
"id": "mp-1245030",
"created_at": "2022-09-04T14:40:39.758034Z",
"structure_string": "Ga50 N50\n1.0\n11.169262 0.264574 0.050273\n0.267654 11.441346 -0.415172\n0.044391 -0.416249 10.969701\nGa N\n50 50\ndirect\n0.225843 0.481849 0.240719 Ga\n0.242158 0.579344 0.614951 Ga\n0.812582 0.855973 0.043413 Ga\n0.083624 0.479100 0.811977 Ga\n0.204329 0.210669 0.258325 Ga\n0.385447 0.085333 0.704541 Ga\n0.558026 0.882383 0.741092 Ga\n0.897754 0.331091 0.452413 Ga\n0.445138 0.265862 0.487263 Ga\n0.663341 0.006502 0.184897 Ga\n0.125921 0.777578 0.332613 Ga\n0.246684 0.015878 0.319987 Ga\n0.470272 0.334435 0.255556 Ga\n0.679589 0.491846 0.372265 Ga\n0.963377 0.357887 0.680538 Ga\n0.590221 0.096369 0.942697 Ga\n0.142507 0.174808 0.596634 Ga\n0.314425 0.253014 0.004242 Ga\n0.036893 0.713251 0.652517 Ga\n0.325777 0.514281 0.974995 Ga\n0.698438 0.192230 0.405143 Ga\n0.352530 0.340911 0.717164 Ga\n0.943689 0.610128 0.288035 Ga\n0.020873 0.220602 0.888077 Ga\n0.437460 0.532715 0.487712 Ga\n0.140043 0.706314 0.905027 Ga\n0.754407 0.572845 0.120880 Ga\n0.377883 0.815779 0.177310 Ga\n0.591849 0.814301 0.951219 Ga\n0.919019 0.104271 0.190251 Ga\n0.818477 0.321698 0.934975 Ga\n0.851198 0.115443 0.656582 Ga\n0.093531 0.888880 0.533915 Ga\n0.601971 0.673396 0.554747 Ga\n0.926796 0.870410 0.266598 Ga\n0.087866 0.427984 0.029593 Ga\n0.725135 0.442942 0.647060 Ga\n0.843564 0.687118 0.519166 Ga\n0.814316 0.615722 0.824694 Ga\n0.699794 0.735599 0.318719 Ga\n0.044215 0.525180 0.488244 Ga\n0.935818 0.364326 0.232030 Ga\n0.111883 0.883479 0.065790 Ga\n0.493446 0.975602 0.467950 Ga\n0.570515 0.362448 0.870263 Ga\n0.344178 0.799731 0.576946 Ga\n0.346354 0.791595 0.865611 Ga\n0.491455 0.647911 0.258584 Ga\n0.630078 0.169595 0.677217 Ga\n0.668644 0.287011 0.141574 Ga\n0.429322 0.613428 0.808206 N\n0.175322 0.957625 0.849500 N\n0.429632 0.961804 0.298882 N\n0.940133 0.987963 0.538960 N\n0.525593 0.836834 0.569496 N\n0.746095 0.616123 0.650441 N\n0.996485 0.190722 0.703477 N\n0.210318 0.870789 0.213980 N\n0.184794 0.296573 0.438465 N\n0.438981 0.126602 0.043115 N\n0.743966 0.152415 0.228569 N\n0.761610 0.442215 0.820043 N\n0.237214 0.637384 0.350715 N\n0.054683 0.481758 0.201195 N\n0.202729 0.209435 0.859615 N\n0.857154 0.156204 0.477932 N\n0.969997 0.029730 0.338723 N\n0.330987 0.988351 0.563128 N\n0.502986 0.492833 0.322646 N\n0.744332 0.709162 0.970931 N\n0.950061 0.692734 0.099029 N\n0.029929 0.645707 0.043924 N\n0.104187 0.966285 0.775991 N\n0.431831 0.812835 0.013476 N\n0.521989 0.521303 0.003851 N\n0.393557 0.357236 0.894138 N\n0.001583 0.640348 0.806155 N\n0.670607 0.962070 0.010531 N\n0.570796 0.562527 0.092253 N\n0.041055 0.223701 0.168739 N\n0.216961 0.027034 0.509803 N\n0.222451 0.451557 0.708223 N\n0.170943 0.401900 0.423179 N\n0.332498 0.675473 0.403391 N\n0.572117 0.126445 0.501057 N\n0.755528 0.868263 0.236023 N\n0.408182 0.077391 0.140708 N\n0.092016 0.245991 0.054706 N\n0.858421 0.877385 0.795047 N\n0.805525 0.398826 0.110869 N\n0.715644 0.360571 0.483146 N\n0.503883 0.559265 0.754529 N\n0.485991 0.031763 0.214663 N\n0.242611 0.171264 0.752954 N\n0.923899 0.055097 0.447554 N\n0.949707 0.947358 0.100912 N\n0.537205 0.056864 0.772200 N\n0.781629 0.908128 0.736551 N\n0.306413 0.325541 0.184785 N\n0.661389 0.247943 0.963056 N\n",
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"formula_full": "Ga50 N50",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:35:41.441000Z",
"spacegroup": 1
}
]
}