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{
"id": "mp-1199704",
"created_at": "2022-09-04T14:48:04.628841Z",
"structure_string": "Na4 Pr4 P8 H16 C4 O28\n1.0\n0.001736 0.000000 6.768181\n6.889403 0.000000 -0.102923\n0.000000 15.955218 0.000000\nNa Pr P H C O\n4 4 8 16 4 28\ndirect\n0.146482 0.715378 0.489665 Na\n0.353518 0.284622 0.989665 Na\n0.853518 0.284622 0.510335 Na\n0.646482 0.715378 0.010335 Na\n0.595384 0.839244 0.605149 Pr\n0.904616 0.160756 0.105149 Pr\n0.404616 0.160756 0.394851 Pr\n0.095384 0.839244 0.894851 Pr\n0.645368 0.670122 0.419028 P\n0.854632 0.329878 0.919028 P\n0.354632 0.329878 0.580972 P\n0.145368 0.670122 0.080972 P\n0.098092 0.002915 0.660606 P\n0.401908 0.997085 0.160606 P\n0.901908 0.997085 0.339394 P\n0.598092 0.002915 0.839394 P\n0.934597 0.695858 0.713373 H\n0.565403 0.304142 0.213373 H\n0.065403 0.304142 0.286627 H\n0.434597 0.695858 0.786627 H\n0.898038 0.517361 0.652193 H\n0.601962 0.482639 0.152193 H\n0.101962 0.482639 0.347807 H\n0.398038 0.517361 0.847807 H\n0.864542 0.654370 0.299800 H\n0.635458 0.345629 0.799800 H\n0.135458 0.345629 0.700200 H\n0.364542 0.654370 0.200200 H\n0.653754 0.792555 0.279269 H\n0.846246 0.207445 0.779269 H\n0.346246 0.207445 0.720731 H\n0.153754 0.792555 0.220731 H\n0.769472 0.767072 0.326202 C\n0.730528 0.232928 0.826202 C\n0.230528 0.232928 0.673798 C\n0.269472 0.767072 0.173798 C\n0.235492 0.872320 0.609635 O\n0.264508 0.127680 0.109635 O\n0.764508 0.127680 0.390365 O\n0.735492 0.872320 0.890365 O\n0.901654 0.040233 0.614048 O\n0.598346 0.959767 0.114048 O\n0.098346 0.959767 0.385952 O\n0.401654 0.040233 0.885952 O\n0.491421 0.822563 0.449524 O\n0.008579 0.177437 0.949524 O\n0.508579 0.177437 0.550476 O\n0.991421 0.822563 0.050476 O\n0.798624 0.646314 0.490774 O\n0.701376 0.353686 0.990774 O\n0.201376 0.353686 0.509226 O\n0.298624 0.646314 0.009226 O\n0.545212 0.480602 0.393035 O\n0.954788 0.519398 0.893035 O\n0.454788 0.519398 0.606965 O\n0.045212 0.480602 0.106965 O\n0.831123 0.615631 0.685023 O\n0.668877 0.384369 0.185023 O\n0.168877 0.384369 0.314977 O\n0.331123 0.615631 0.814977 O\n0.056256 0.916224 0.748577 O\n0.443744 0.083776 0.248577 O\n0.943744 0.083776 0.251423 O\n0.556256 0.916224 0.751423 O\n",
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"formula_full": "Na4 Pr4 P8 H16 C4 O28",
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"updated_at": "2021-11-28T01:38:25.020000Z",
"spacegroup": 14
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{
"id": "mp-559965",
"created_at": "2022-09-04T14:48:04.646388Z",
"structure_string": "Sr10 As6 Cl2 O24\n1.0\n5.227561 -9.054401 0.000000\n5.227561 9.054401 0.000000\n0.000000 0.000000 7.300655\nSr As Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 0.002416 Sr\n0.246908 0.256577 0.750000 Sr\n0.333333 0.666667 0.497584 Sr\n0.743423 0.990330 0.750000 Sr\n0.009670 0.753092 0.750000 Sr\n0.666667 0.333333 0.997584 Sr\n0.666667 0.333333 0.502416 Sr\n0.990330 0.246908 0.250000 Sr\n0.753092 0.743423 0.250000 Sr\n0.256577 0.009670 0.250000 Sr\n0.030890 0.408016 0.750000 As\n0.969110 0.591984 0.250000 As\n0.591984 0.622873 0.750000 As\n0.622873 0.030890 0.250000 As\n0.408016 0.377127 0.250000 As\n0.377127 0.969110 0.750000 As\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.156421 0.661226 0.250000 O\n0.470000 0.870549 0.750000 O\n0.091324 0.353308 0.937868 O\n0.599451 0.470000 0.250000 O\n0.504805 0.843579 0.250000 O\n0.738016 0.091324 0.062132 O\n0.129451 0.599451 0.750000 O\n0.353308 0.261984 0.062132 O\n0.843579 0.338774 0.750000 O\n0.400549 0.530000 0.750000 O\n0.261984 0.908676 0.937868 O\n0.738016 0.091324 0.437868 O\n0.908676 0.646692 0.437868 O\n0.261984 0.908676 0.562132 O\n0.353308 0.261984 0.437868 O\n0.530000 0.129451 0.250000 O\n0.646692 0.738016 0.562132 O\n0.338774 0.495195 0.250000 O\n0.646692 0.738016 0.937868 O\n0.495195 0.156421 0.750000 O\n0.091324 0.353308 0.562132 O\n0.661226 0.504805 0.750000 O\n0.908676 0.646692 0.062132 O\n0.870549 0.400549 0.250000 O\n",
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"elements": [
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"formula_full": "Sr10 As6 Cl2 O24",
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"energy": -283.20011559,
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{
"id": "mp-1026607",
"created_at": "2022-09-04T14:48:04.668919Z",
"structure_string": "Ba1 Mg14 Mo1\n1.0\n6.532871 0.057006 0.000000\n-3.217066 5.572122 0.000000\n0.000000 0.000000 10.469289\nBa Mg Mo\n1 14 1\ndirect\n0.144477 0.322238 0.125000 Ba\n0.170901 0.335450 0.625000 Mg\n0.163539 0.831769 0.625000 Mg\n0.648884 0.320471 0.125000 Mg\n0.663969 0.338414 0.625000 Mg\n0.648884 0.828412 0.125000 Mg\n0.663969 0.825554 0.625000 Mg\n0.337252 0.155246 0.381302 Mg\n0.337252 0.155246 0.868698 Mg\n0.337252 0.682007 0.381302 Mg\n0.337252 0.682007 0.868698 Mg\n0.823549 0.161775 0.396469 Mg\n0.823549 0.161775 0.853531 Mg\n0.850820 0.675411 0.357862 Mg\n0.850820 0.675411 0.892138 Mg\n0.197629 0.848814 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Mg-Mo",
"density": 2.486486921519197,
"density_atomic": 0.04177299597260469,
"volume": 383.0225634400995,
"volume_molar": 14.41634869557693,
"formula_full": "Ba1 Mg14 Mo1",
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"energy": -32.07255156,
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"updated_at": "2021-11-28T01:38:28.409000Z",
"spacegroup": 38
},
{
"id": "mp-1206325",
"created_at": "2022-09-04T14:48:04.754580Z",
"structure_string": "Rb1 Cr1 F3\n1.0\n4.414319 0.000000 0.000000\n0.000000 4.414319 0.000000\n0.000000 0.000000 4.098647\nRb Cr F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.043053107790656,
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"volume": 79.86710531326781,
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"formula_full": "Rb1 Cr1 F3",
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{
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"created_at": "2022-09-04T14:48:04.661677Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.763527 0.000000 0.000000\n0.000000 6.915406 0.000000\n0.000000 0.000000 9.541247\nLi Fe P O\n4 4 4 16\ndirect\n0.007913 0.094896 0.032099 Li\n0.992087 0.594896 0.467901 Li\n0.492087 0.905104 0.532099 Li\n0.507913 0.405104 0.967901 Li\n0.455696 0.768406 0.185862 Fe\n0.544304 0.268406 0.314138 Fe\n0.044304 0.231594 0.685862 Fe\n0.955696 0.731594 0.814138 Fe\n0.906253 0.503124 0.153890 P\n0.093747 0.003124 0.346110 P\n0.593747 0.496876 0.653890 P\n0.406253 0.996876 0.846110 P\n0.786848 0.668775 0.059810 O\n0.784532 0.304612 0.106454 O\n0.230259 0.503298 0.157619 O\n0.234370 0.035003 0.198692 O\n0.765630 0.535003 0.301308 O\n0.769741 0.003298 0.342381 O\n0.215468 0.804612 0.393546 O\n0.213152 0.168775 0.440190 O\n0.713152 0.331225 0.559810 O\n0.715468 0.695388 0.606454 O\n0.269741 0.496702 0.657619 O\n0.265630 0.964997 0.698692 O\n0.734370 0.464997 0.801308 O\n0.730259 0.996702 0.842381 O\n0.284532 0.195388 0.893546 O\n0.286848 0.831225 0.940190 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
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"spacegroup": 19
},
{
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"created_at": "2022-09-04T14:48:04.693059Z",
"structure_string": "Mg2 Ti2 W2 S8\n1.0\n6.186041 0.000872 3.571228\n2.045070 6.017521 3.602473\n-0.095875 -0.029772 7.308952\nMg Ti W S\n2 2 2 8\ndirect\n0.873573 0.876099 0.876675 Mg\n0.126343 0.124027 0.123389 Mg\n0.499893 0.499962 0.000320 Ti\n0.499891 0.000239 0.499975 Ti\n0.499085 0.499918 0.499850 W\n0.001134 0.499889 0.499892 W\n0.743761 0.739150 0.739061 S\n0.258732 0.258311 0.724322 S\n0.258681 0.724327 0.258418 S\n0.721059 0.261548 0.261652 S\n0.741249 0.276335 0.740987 S\n0.278971 0.738333 0.738310 S\n0.256359 0.260755 0.260881 S\n0.741273 0.741103 0.276271 S\n",
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"elements": [
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"formula_full": "Mg2 Ti2 W2 S8",
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{
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"structure_string": "Na2 Fe24 O38\n1.0\n2.987910 -5.175212 0.000000\n2.987910 5.175212 0.000000\n0.000000 0.000000 23.221336\nNa Fe O\n2 24 38\ndirect\n0.333333 0.666667 0.747026 Na\n0.666667 0.333333 0.252974 Na\n0.168364 0.831636 0.889156 Fe\n0.168340 0.831660 0.608683 Fe\n0.333333 0.666667 0.192596 Fe\n0.333333 0.666667 0.028449 Fe\n0.333333 0.666667 0.309384 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.253351 Fe\n0.000000 0.000000 0.500000 Fe\n0.168340 0.336680 0.608683 Fe\n0.333333 0.666667 0.470339 Fe\n0.000000 0.000000 0.746649 Fe\n0.168364 0.336728 0.889156 Fe\n0.663272 0.831636 0.889156 Fe\n0.663320 0.831660 0.608683 Fe\n0.336728 0.168364 0.110844 Fe\n0.336680 0.168340 0.391317 Fe\n0.831636 0.663272 0.110844 Fe\n0.666667 0.333333 0.690616 Fe\n0.666667 0.333333 0.807404 Fe\n0.831660 0.663320 0.391317 Fe\n0.666667 0.333333 0.971551 Fe\n0.666667 0.333333 0.529661 Fe\n0.831636 0.168364 0.110844 Fe\n0.831660 0.168340 0.391317 Fe\n0.154949 0.845051 0.054185 O\n0.154552 0.845448 0.446622 O\n0.993614 0.496807 0.350808 O\n0.003507 0.501753 0.848483 O\n0.996493 0.498247 0.151517 O\n0.006386 0.503193 0.649192 O\n0.183435 0.816565 0.252166 O\n0.333333 0.666667 0.944083 O\n0.333333 0.666667 0.554479 O\n0.000000 0.000000 0.154505 O\n0.154949 0.309898 0.054185 O\n0.000000 0.000000 0.347631 O\n0.000000 0.000000 0.652369 O\n0.183435 0.366870 0.252166 O\n0.000000 0.000000 0.845495 O\n0.154552 0.309103 0.446622 O\n0.633130 0.816565 0.252166 O\n0.309103 0.154552 0.553378 O\n0.309898 0.154949 0.945815 O\n0.503193 0.496807 0.350808 O\n0.501753 0.498247 0.151517 O\n0.498247 0.501753 0.848483 O\n0.496807 0.503193 0.649192 O\n0.690897 0.845448 0.446622 O\n0.690102 0.845051 0.054185 O\n0.366870 0.183435 0.747834 O\n0.501753 0.003507 0.151517 O\n0.503193 0.006386 0.350808 O\n0.496807 0.993614 0.649192 O\n0.845051 0.690102 0.945815 O\n0.498247 0.996493 0.848483 O\n0.666667 0.333333 0.445521 O\n0.666667 0.333333 0.055917 O\n0.845448 0.690897 0.553378 O\n0.816565 0.633130 0.747834 O\n0.816565 0.183435 0.747834 O\n0.845448 0.154552 0.553378 O\n0.845051 0.154949 0.945815 O\n",
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"formula_full": "Na2 Fe24 O38",
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{
"id": "mp-1093900",
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"structure_string": "Zn2 Ag1 Pt1\n1.0\n-4.915330 5.411231 7.648736\n4.915330 -5.411231 7.648736\n4.915330 5.411231 -7.648736\nZn Ag Pt\n2 1 1\ndirect\n0.000000 0.256417 0.256417 Zn\n0.000000 0.743583 0.743583 Zn\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pt\n",
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{
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