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{
"id": "mp-1197935",
"created_at": "2022-09-04T14:40:34.922074Z",
"structure_string": "As16 H4 C2 S20 N40 Cl4\n1.0\n8.665983 8.549291 0.000000\n-8.665983 8.549291 0.000000\n0.000000 1.428713 11.747733\nAs H C S N Cl\n16 4 2 20 40 4\ndirect\n0.374203 0.370645 0.669715 As\n0.629355 0.625797 0.830285 As\n0.625797 0.629355 0.330285 As\n0.370645 0.374203 0.169715 As\n0.181177 0.295598 0.506157 As\n0.704402 0.818823 0.993843 As\n0.818823 0.704402 0.493843 As\n0.295598 0.181177 0.006157 As\n0.352804 0.681039 0.579355 As\n0.318961 0.647196 0.920645 As\n0.647196 0.318961 0.420645 As\n0.681039 0.352804 0.079355 As\n0.153094 0.644386 0.403254 As\n0.355614 0.846906 0.096746 As\n0.846906 0.355614 0.596746 As\n0.644386 0.153094 0.903254 As\n0.078580 0.998024 0.190675 H\n0.001976 0.921420 0.309325 H\n0.921420 0.001976 0.809325 H\n0.998024 0.078580 0.690675 H\n0.004536 0.995464 0.250000 C\n0.995464 0.004536 0.750000 C\n0.359227 0.137321 0.595920 S\n0.862679 0.640773 0.904080 S\n0.640773 0.862679 0.404080 S\n0.137321 0.359227 0.095920 S\n0.129591 0.320854 0.761451 S\n0.679146 0.870409 0.738549 S\n0.870409 0.679146 0.238549 S\n0.320854 0.129591 0.261451 S\n0.234415 0.874370 0.459010 S\n0.125630 0.765585 0.040990 S\n0.765585 0.125630 0.540990 S\n0.874370 0.234415 0.959010 S\n0.114156 0.602473 0.665776 S\n0.397527 0.885844 0.834224 S\n0.885844 0.397527 0.334224 S\n0.602473 0.114156 0.165776 S\n0.348499 0.490309 0.432782 S\n0.509691 0.651501 0.067218 S\n0.651501 0.509691 0.567218 S\n0.490309 0.348499 0.932782 S\n0.425987 0.225057 0.650498 N\n0.774943 0.574013 0.849502 N\n0.574013 0.774943 0.349502 N\n0.225057 0.425987 0.150498 N\n0.245316 0.157860 0.550980 N\n0.842140 0.754684 0.949020 N\n0.754684 0.842140 0.449020 N\n0.157860 0.245316 0.050980 N\n0.253003 0.332741 0.780701 N\n0.667259 0.746997 0.719299 N\n0.746997 0.667259 0.219299 N\n0.332741 0.253003 0.280701 N\n0.086946 0.303717 0.644630 N\n0.696283 0.913054 0.855370 N\n0.913054 0.696283 0.355370 N\n0.303717 0.086946 0.144630 N\n0.313134 0.830204 0.546606 N\n0.169796 0.686866 0.953394 N\n0.686866 0.169796 0.453394 N\n0.830204 0.313134 0.046606 N\n0.159258 0.801304 0.396296 N\n0.198696 0.840742 0.103704 N\n0.840742 0.198696 0.603704 N\n0.801304 0.159258 0.896296 N\n0.233668 0.630970 0.689379 N\n0.369030 0.766332 0.810621 N\n0.766332 0.369030 0.310621 N\n0.630970 0.233668 0.189379 N\n0.068727 0.618569 0.547570 N\n0.381431 0.931273 0.952430 N\n0.931273 0.381431 0.452430 N\n0.618569 0.068727 0.047570 N\n0.294478 0.395965 0.537426 N\n0.604035 0.705522 0.962574 N\n0.705522 0.604035 0.462574 N\n0.395965 0.294478 0.037426 N\n0.298361 0.616515 0.450484 N\n0.383485 0.701639 0.049516 N\n0.701639 0.383485 0.549516 N\n0.616515 0.298361 0.950484 N\n0.007646 0.112400 0.330511 Cl\n0.887600 0.992354 0.169489 Cl\n0.992354 0.887600 0.669489 Cl\n0.112400 0.007646 0.830511 Cl\n",
"nsites": 86,
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"elements": [
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],
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"formula_full": "As16 H4 C2 S20 N40 Cl4",
"formula_reduced": "As8H2CS10(N10Cl)2",
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"energy": -513.08320094,
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"updated_at": "2021-11-28T01:34:57.853000Z",
"spacegroup": 15
},
{
"id": "mp-567747",
"created_at": "2022-09-04T14:40:34.974111Z",
"structure_string": "Co7 Mo6\n1.0\n8.620388 -2.374873 0.000000\n8.620388 2.374873 0.000000\n7.966123 0.000000 4.061034\nCo Mo\n7 6\ndirect\n0.089946 0.089946 0.589058 Co\n0.410942 0.910054 0.910054 Co\n0.000000 0.000000 0.000000 Co\n0.589058 0.089946 0.089946 Co\n0.910054 0.910054 0.410942 Co\n0.910054 0.410942 0.910054 Co\n0.089946 0.589058 0.089946 Co\n0.834290 0.834290 0.834290 Mo\n0.652689 0.652689 0.652689 Mo\n0.450341 0.450341 0.450341 Mo\n0.549659 0.549659 0.549659 Mo\n0.165710 0.165710 0.165710 Mo\n0.347311 0.347311 0.347311 Mo\n",
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"elements": [
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"density": 9.86842800168291,
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"formula_full": "Co7 Mo6",
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"updated_at": "2021-11-28T01:35:03.412000Z",
"spacegroup": 166
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{
"id": "mp-766599",
"created_at": "2022-09-04T14:40:34.983058Z",
"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.621830 0.000000 0.000000\n-0.051495 8.525159 0.000000\n-0.062127 -0.938645 9.918354\nLi V P C O\n12 4 4 4 28\ndirect\n0.739985 0.897891 0.392528 Li\n0.744495 0.904410 0.881024 Li\n0.516859 0.719873 0.133785 Li\n0.990019 0.722270 0.611734 Li\n0.514784 0.720693 0.612571 Li\n0.255361 0.654244 0.400234 Li\n0.464194 0.283634 0.377376 Li\n0.035174 0.283742 0.376663 Li\n0.469569 0.281512 0.872653 Li\n0.029023 0.279422 0.872265 Li\n0.251436 0.096774 0.115415 Li\n0.250850 0.102258 0.613128 Li\n0.991902 0.726029 0.145640 V\n0.254521 0.670088 0.892090 V\n0.749205 0.327443 0.102738 V\n0.750747 0.329190 0.603760 V\n0.749197 0.590926 0.360927 P\n0.750684 0.588970 0.861919 P\n0.250187 0.407260 0.140607 P\n0.250458 0.414013 0.638970 P\n0.246346 0.963971 0.349738 C\n0.248856 0.964825 0.846843 C\n0.747840 0.036722 0.154507 C\n0.750354 0.035028 0.652174 C\n0.251664 0.931083 0.471758 O\n0.746287 0.890715 0.186031 O\n0.250188 0.925887 0.970789 O\n0.240142 0.849928 0.250666 O\n0.750963 0.888587 0.678007 O\n0.248713 0.850406 0.750548 O\n0.939082 0.692221 0.403712 O\n0.564306 0.690363 0.407614 O\n0.935591 0.689412 0.922445 O\n0.570760 0.693855 0.914379 O\n0.250681 0.575220 0.088312 O\n0.750478 0.568111 0.199918 O\n0.251007 0.578547 0.589043 O\n0.757339 0.570726 0.705434 O\n0.250260 0.428687 0.295702 O\n0.750348 0.424614 0.410017 O\n0.250844 0.430515 0.797545 O\n0.746718 0.422696 0.911366 O\n0.066491 0.306919 0.083269 O\n0.432184 0.308507 0.083626 O\n0.432415 0.310027 0.587683 O\n0.067883 0.308699 0.586480 O\n0.746809 0.151271 0.249152 O\n0.249214 0.109573 0.317280 O\n0.751233 0.148354 0.750071 O\n0.749066 0.069466 0.030393 O\n0.248715 0.109910 0.819951 O\n0.748576 0.074508 0.529524 O\n",
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],
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"volume": 559.9124436751623,
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"formula_full": "Li12 V4 P4 C4 O28",
"formula_reduced": "Li3VPCO7",
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{
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"created_at": "2022-09-04T14:40:35.004916Z",
"structure_string": "Fe13 Cu5 O24\n1.0\n5.849106 0.000000 0.000000\n-0.218304 5.909896 0.000000\n-2.807274 -2.852470 12.435003\nFe Cu O\n13 5 24\ndirect\n0.011558 0.009137 0.002682 Fe\n0.080539 0.573355 0.161019 Fe\n0.378889 0.121439 0.256555 Fe\n0.870731 0.128073 0.247400 Fe\n0.650658 0.676678 0.339059 Fe\n0.205897 0.962061 0.418703 Fe\n0.768185 0.229179 0.501781 Fe\n0.042186 0.791443 0.583393 Fe\n0.317968 0.353464 0.665996 Fe\n0.879874 0.620280 0.748610 Fe\n0.429361 0.909433 0.830473 Fe\n0.202775 0.456803 0.913705 Fe\n0.703103 0.460846 0.911313 Fe\n0.541473 0.292966 0.083592 Cu\n0.542933 0.791134 0.083617 Cu\n0.209256 0.462444 0.416101 Cu\n0.541789 0.791713 0.584831 Cu\n0.875561 0.121014 0.750800 Cu\n0.283795 0.515241 0.066608 O\n0.774765 0.541104 0.068797 O\n0.310200 0.042457 0.098582 O\n0.789389 0.062737 0.086626 O\n0.607245 0.890640 0.248444 O\n0.617814 0.356768 0.262596 O\n0.135960 0.888503 0.259817 O\n0.151537 0.357260 0.256276 O\n0.452990 0.176251 0.410943 O\n0.989021 0.198399 0.412294 O\n0.960753 0.743082 0.428416 O\n0.426605 0.728523 0.423306 O\n0.258283 0.041023 0.573727 O\n0.277501 0.570131 0.576100 O\n0.806765 0.012017 0.591461 O\n0.826883 0.542752 0.594530 O\n0.658873 0.856310 0.747711 O\n0.124657 0.839981 0.738398 O\n0.100722 0.387897 0.758552 O\n0.632929 0.408004 0.757055 O\n0.960946 0.685574 0.908457 O\n0.945538 0.234137 0.910518 O\n0.445660 0.238763 0.904115 O\n0.458432 0.680985 0.917039 O\n",
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{
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"structure_string": "Ca2 Fe1 W1 O6\n1.0\n4.850550 0.000000 2.800467\n1.616850 4.573143 2.800467\n0.000000 0.000000 5.600933\nCa Fe W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250001 Ca\n0.749999 0.750001 0.750001 Ca\n0.500001 0.500000 0.499999 Fe\n0.000000 0.000000 0.000000 W\n0.247077 0.752925 0.752924 O\n0.247077 0.752925 0.247074 O\n0.752925 0.247076 0.752924 O\n0.247077 0.247076 0.752923 O\n0.752925 0.247076 0.247075 O\n0.752923 0.752925 0.247076 O\n",
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{
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{
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"structure_string": "Er2 Al1 Zn1\n1.0\n0.000000 3.562126 3.562126\n3.562126 0.000000 3.562126\n3.562126 3.562126 0.000000\nEr Al Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Zn\n",
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{
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"structure_string": "Li4 Mn3 Ni3 O12\n1.0\n5.859630 0.000000 0.000000\n-0.171223 5.937723 0.000000\n-1.447924 -1.630922 6.159804\nLi Mn Ni O\n4 3 3 12\ndirect\n0.175977 0.658719 0.653960 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.824023 0.341281 0.346040 Li\n0.835955 0.828252 0.340479 Mn\n0.164045 0.171748 0.659521 Mn\n0.500000 0.500000 0.000000 Mn\n0.336904 0.831080 0.336853 Ni\n0.663096 0.168920 0.663147 Ni\n0.000000 0.500000 0.000000 Ni\n0.402793 0.952441 0.646553 O\n0.935185 0.930940 0.654973 O\n0.274315 0.734675 0.023550 O\n0.597207 0.047559 0.353447 O\n0.745502 0.742976 0.028528 O\n0.064815 0.069060 0.345027 O\n0.254498 0.257024 0.971472 O\n0.598332 0.587909 0.309920 O\n0.725685 0.265325 0.976450 O\n0.076109 0.620449 0.331121 O\n0.401668 0.412091 0.690080 O\n0.923891 0.379551 0.668879 O\n",
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{
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"formula_full": "Li8 Ca2 B20 H8 O40",
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{
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"structure_string": "Ca4 Fe8 As8 O40\n1.0\n0.000000 -7.634245 0.000000\n-8.233359 3.817123 0.000000\n0.000000 0.000000 -11.999095\nCa Fe As O\n4 8 8 40\ndirect\n0.000000 0.000000 0.250000 Ca\n0.000000 0.000000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.244913 0.757131 0.369068 Fe\n0.755087 0.242869 0.369068 Fe\n0.487782 0.242869 0.130932 Fe\n0.512218 0.757131 0.130932 Fe\n0.755087 0.242869 0.630932 Fe\n0.244913 0.757131 0.630932 Fe\n0.512218 0.757131 0.869068 Fe\n0.487782 0.242869 0.869068 Fe\n0.300629 0.089197 0.500000 As\n0.699371 0.910803 0.500000 As\n0.211432 0.910803 0.000000 As\n0.788568 0.089197 0.000000 As\n0.213123 0.426246 0.250000 As\n0.786877 0.573754 0.250000 As\n0.786877 0.573754 0.750000 As\n0.213123 0.426246 0.750000 As\n0.789121 0.033602 0.384550 O\n0.210879 0.966398 0.384550 O\n0.755519 0.966398 0.115450 O\n0.244481 0.033602 0.115450 O\n0.210879 0.966398 0.615450 O\n0.789121 0.033602 0.615450 O\n0.244481 0.033602 0.884550 O\n0.755519 0.966398 0.884550 O\n0.554262 0.168521 0.500000 O\n0.445738 0.831479 0.500000 O\n0.385741 0.831479 0.000000 O\n0.614259 0.168521 0.000000 O\n0.238848 0.245446 0.500000 O\n0.761152 0.754554 0.500000 O\n0.993402 0.754554 0.000000 O\n0.006598 0.245446 0.000000 O\n0.972567 0.298239 0.258383 O\n0.027433 0.701761 0.258383 O\n0.674327 0.701761 0.241617 O\n0.325673 0.298239 0.241617 O\n0.027433 0.701761 0.741617 O\n0.972567 0.298239 0.741617 O\n0.325673 0.298239 0.758383 O\n0.674327 0.701761 0.758383 O\n0.294812 0.552662 0.364044 O\n0.705188 0.447338 0.364044 O\n0.742150 0.447338 0.135956 O\n0.257850 0.552662 0.135956 O\n0.705188 0.447338 0.635956 O\n0.294812 0.552662 0.635956 O\n0.257850 0.552662 0.864044 O\n0.742150 0.447338 0.864044 O\n0.914193 0.332740 0.500000 O\n0.085807 0.667260 0.500000 O\n0.581453 0.667260 0.000000 O\n0.418547 0.332740 0.000000 O\n0.424518 0.849036 0.250000 O\n0.575482 0.150964 0.250000 O\n0.575482 0.150964 0.750000 O\n0.424518 0.849036 0.750000 O\n",
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{
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}