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{
"id": "mp-1182704",
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"structure_string": "Ca12 Zn24 P24 O120\n1.0\n16.696070 0.000000 0.000000\n0.000000 22.805522 0.000000\n0.000000 0.000000 6.716860\nCa Zn P O\n12 24 24 120\ndirect\n0.737932 0.544988 0.256324 Ca\n0.262068 0.455012 0.756324 Ca\n0.737932 0.955012 0.756324 Ca\n0.262068 0.044988 0.256324 Ca\n0.754267 0.620779 0.752060 Ca\n0.245733 0.379221 0.252060 Ca\n0.754267 0.879221 0.252060 Ca\n0.245733 0.120779 0.752060 Ca\n0.757635 0.288641 0.766842 Ca\n0.242365 0.711359 0.266842 Ca\n0.757635 0.211359 0.266842 Ca\n0.242365 0.788641 0.766842 Ca\n0.541157 0.419729 0.199590 Zn\n0.458843 0.580271 0.699590 Zn\n0.541157 0.080271 0.699590 Zn\n0.458843 0.919729 0.199590 Zn\n0.972266 0.417014 0.321922 Zn\n0.027734 0.582986 0.821922 Zn\n0.972266 0.082986 0.821922 Zn\n0.027734 0.917014 0.321922 Zn\n0.463617 0.585739 0.201197 Zn\n0.536383 0.414261 0.701197 Zn\n0.463617 0.914261 0.701197 Zn\n0.536383 0.085739 0.201197 Zn\n0.031218 0.584356 0.319963 Zn\n0.968782 0.415644 0.819963 Zn\n0.031218 0.915644 0.819963 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O\n0.269399 0.936593 0.502257 O\n0.783070 0.438681 0.067156 O\n0.216930 0.561319 0.567156 O\n0.783070 0.061319 0.567156 O\n0.216930 0.938681 0.067156 O\n0.719430 0.727542 0.965475 O\n0.280570 0.272458 0.465475 O\n0.719430 0.772458 0.465475 O\n0.280570 0.227542 0.965475 O\n0.763743 0.732529 0.521783 O\n0.236257 0.267471 0.021784 O\n0.763743 0.767471 0.021784 O\n0.236257 0.232529 0.521783 O\n0.743346 0.397601 0.000722 O\n0.256654 0.602399 0.500722 O\n0.743346 0.102399 0.500722 O\n0.256654 0.897601 0.000722 O\n0.779979 0.399006 0.550383 O\n0.220021 0.600994 0.050383 O\n0.779979 0.100994 0.050383 O\n0.220021 0.899006 0.550383 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
"density": 3.060713915187732,
"density_atomic": 0.0703804330173444,
"volume": 2557.529021676255,
"volume_molar": 8.556555425733055,
"formula_full": "Ca12 Zn24 P24 O120",
"formula_reduced": "CaZn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1147.26666052,
"energy_per_atom": -6.373703669555555,
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"band_gap": 0.9245,
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"total_magnetization": 24.0000083,
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"updated_at": "2021-11-28T01:36:36.487000Z",
"spacegroup": 29
},
{
"id": "mp-600109",
"created_at": "2022-09-04T14:42:43.061249Z",
"structure_string": "Si60 O120\n1.0\n10.069225 0.000000 0.000000\n0.000000 10.069225 0.000000\n0.000000 0.000000 34.484045\nSi O\n60 120\ndirect\n0.099317 0.701565 0.903227 Si\n0.798435 0.099317 0.403227 Si\n0.701565 0.400683 0.403227 Si\n0.599317 0.298435 0.596773 Si\n0.900683 0.201565 0.596773 Si\n0.400683 0.798435 0.903227 Si\n0.201565 0.599317 0.096773 Si\n0.298435 0.900683 0.096773 Si\n0.900683 0.298435 0.096773 Si\n0.201565 0.900683 0.596773 Si\n0.298435 0.599317 0.596773 Si\n0.400683 0.701565 0.403227 Si\n0.099317 0.798435 0.403227 Si\n0.599317 0.201565 0.096773 Si\n0.798435 0.400683 0.903227 Si\n0.701565 0.099317 0.903227 Si\n0.045867 0.045867 0.457241 Si\n0.454133 0.045867 0.957241 Si\n0.045867 0.454133 0.957241 Si\n0.545867 0.954133 0.042759 Si\n0.954133 0.545867 0.042759 Si\n0.454133 0.454133 0.457241 Si\n0.545867 0.545867 0.542759 Si\n0.954133 0.954133 0.542759 Si\n0.095115 0.095115 0.272183 Si\n0.404885 0.095115 0.772183 Si\n0.095115 0.404885 0.772183 Si\n0.595115 0.904885 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"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.7121864656288612,
"density_atomic": 0.05148280619203607,
"volume": 3496.3129113160967,
"volume_molar": 11.697382496083852,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
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"energy": -1502.9287798,
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"band_gap": 5.5932,
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"total_magnetization": 1.78e-05,
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"updated_at": "2021-11-28T01:35:57.115000Z",
"spacegroup": 138
},
{
"id": "mp-1199620",
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},
{
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"updated_at": "2021-11-28T01:37:48.258000Z",
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},
{
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{
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{
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0.389414 Sn\n0.416255 0.898097 0.144603 Sn\n0.696774 0.308407 0.822183 C\n0.314701 0.141668 0.106488 C\n0.685299 0.858332 0.893512 C\n0.539691 0.126713 0.964034 C\n0.758782 0.804653 0.579208 C\n0.241218 0.195347 0.420792 C\n0.114964 0.996226 0.121844 C\n0.562585 0.008811 0.379816 C\n0.189949 0.198366 0.817860 C\n0.638208 0.304248 0.672095 C\n0.227067 0.689659 0.551618 C\n0.325942 0.976648 0.528384 C\n0.810051 0.801634 0.182140 C\n0.039691 0.373287 0.464034 C\n0.405376 0.122255 0.773352 C\n0.437415 0.991189 0.620184 C\n0.129186 0.850678 0.722227 C\n0.602724 0.475548 0.873157 C\n0.689949 0.301634 0.317860 C\n0.905802 0.357089 0.698477 C\n0.460309 0.873287 0.035966 C\n0.905376 0.377745 0.273352 C\n0.629186 0.649322 0.222227 C\n0.272933 0.189659 0.948382 C\n0.062585 0.491189 0.879816 C\n0.741218 0.304653 0.920792 C\n0.789403 0.010143 0.784288 C\n0.289403 0.489857 0.284288 C\n0.960309 0.626713 0.535966 C\n0.303226 0.691593 0.177817 C\n0.102724 0.024452 0.373157 C\n0.772933 0.310341 0.448382 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C\n0.870814 0.149322 0.277773 C\n0.651853 0.984231 0.102100 C\n0.385614 0.598077 0.950998 C\n0.174058 0.476648 0.971616 C\n0.825942 0.523352 0.028384 C\n0.885036 0.003774 0.878156 C\n0.121429 0.687336 0.931658 C\n0.674058 0.023352 0.471616 C\n0.727312 0.371227 0.138631 C\n0.772688 0.871227 0.361369 C\n0.114386 0.098077 0.549002 C\n0.193383 0.176909 0.671753 O\n0.199252 0.422936 0.610740 O\n0.971455 0.048744 0.903393 O\n0.086744 0.559482 0.759573 O\n0.528545 0.548744 0.596607 O\n0.699252 0.077064 0.110740 O\n0.928943 0.821973 0.183219 O\n0.260077 0.191263 0.288638 O\n0.167006 0.700531 0.048475 O\n0.800748 0.577064 0.389260 O\n0.681273 0.304998 0.472561 O\n0.120511 0.393786 0.496969 O\n0.028545 0.951256 0.096607 O\n0.806617 0.823091 0.328247 O\n0.379851 0.422818 0.129011 O\n0.648500 0.065582 0.507206 O\n0.071057 0.178027 0.816782 O\n0.879489 0.606214 0.503031 O\n0.571057 0.321973 0.316781 O\n0.300748 0.922936 0.889260 O\n0.685183 0.560221 0.749539 O\n0.314817 0.439779 0.250461 O\n0.471455 0.451256 0.403393 O\n0.814817 0.060221 0.750461 O\n0.879851 0.077182 0.629011 O\n0.851500 0.565582 0.992794 O\n0.818727 0.804998 0.027439 O\n0.913256 0.440518 0.240427 O\n0.620511 0.106214 0.996969 O\n0.064023 0.272691 0.178246 O\n0.534870 0.953233 0.642412 O\n0.760077 0.308737 0.788638 O\n0.351500 0.934418 0.492794 O\n0.739923 0.808737 0.711362 O\n0.628324 0.573449 0.250146 O\n0.935977 0.727309 0.821754 O\n0.511273 0.376838 0.026351 O\n0.940947 0.230047 0.059994 O\n0.646690 0.817220 0.927461 O\n0.440947 0.269953 0.559994 O\n0.002052 0.687903 0.279201 O\n0.318727 0.695002 0.527439 O\n0.148500 0.434418 0.007206 O\n0.965130 0.453232 0.857588 O\n0.988727 0.876838 0.473649 O\n0.488727 0.623162 0.973649 O\n0.185183 0.939779 0.249539 O\n0.997948 0.312097 0.720799 O\n0.465130 0.046767 0.357588 O\n0.871676 0.073450 0.249854 O\n0.413256 0.059482 0.740427 O\n0.059053 0.769953 0.940006 O\n0.559053 0.730047 0.440006 O\n0.502052 0.812097 0.779201 O\n0.620149 0.577182 0.870989 O\n0.853310 0.317220 0.572539 O\n0.564023 0.227309 0.678246 O\n0.353310 0.182780 0.072539 O\n0.011273 0.123162 0.526351 O\n0.586744 0.940518 0.259573 O\n0.435977 0.772691 0.321754 O\n0.832994 0.299469 0.951525 O\n0.693383 0.323091 0.171753 O\n0.034870 0.546767 0.142412 O\n0.120149 0.922818 0.370989 O\n0.497948 0.187903 0.220799 O\n0.379489 0.893786 0.003031 O\n0.667006 0.799469 0.548475 O\n0.181273 0.195002 0.972561 O\n0.332994 0.200531 0.451525 O\n0.239923 0.691263 0.211362 O\n0.428943 0.678027 0.683218 O\n0.146690 0.682780 0.427461 O\n0.371676 0.426550 0.749853 O\n0.128324 0.926551 0.750147 O\n0.306617 0.676909 0.828247 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
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"Fe",
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],
"chemical_system": "C-Fe-Mn-O-Sn",
"density": 2.2780462020893855,
"density_atomic": 0.058961663307679255,
"volume": 3052.831109270225,
"volume_molar": 10.213654809184574,
"formula_full": "Mn8 Fe12 Sn8 C76 O76",
"formula_reduced": "Mn2Fe3Sn2(CO)19",
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"updated_at": "2021-11-28T01:35:05.526000Z",
"spacegroup": 14
},
{
"id": "mp-1196732",
"created_at": "2022-09-04T14:48:10.292449Z",
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O\n0.696928 0.024245 0.044949 O\n0.803072 0.475755 0.544949 O\n0.303072 0.975754 0.955051 O\n0.196928 0.524246 0.455051 O\n0.278822 0.022252 0.225838 O\n0.221178 0.477748 0.725838 O\n0.721178 0.977748 0.774162 O\n0.778822 0.522252 0.274162 O\n0.457770 0.920639 0.163232 O\n0.042230 0.579361 0.663232 O\n0.542230 0.079361 0.836768 O\n0.957770 0.420639 0.336768 O\n0.158532 0.915198 0.130619 O\n0.341468 0.584802 0.630619 O\n0.841468 0.084802 0.869381 O\n0.658532 0.415198 0.369381 O\n0.074398 0.693074 0.038424 O\n0.425602 0.806926 0.538424 O\n0.925602 0.306926 0.961576 O\n0.574398 0.193074 0.461576 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "H-I-O-Rb",
"density": 4.227935837549862,
"density_atomic": 0.062385422317900015,
"volume": 2885.2894364129884,
"volume_molar": 9.65312173301116,
"formula_full": "Rb12 H24 I36 O108",
"formula_reduced": "RbH2(IO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -875.6136153,
"energy_per_atom": -4.864520085,
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"total_magnetization": 9.3e-06,
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"updated_at": "2021-11-28T01:38:32.395000Z",
"spacegroup": 14
},
{
"id": "mp-738680",
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{
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},
{
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},
{
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}
]
}