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{
"id": "mp-1199918",
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"structure_string": "V6 P4 C4 N12 O28\n1.0\n3.598652 6.226639 0.000000\n-3.598652 6.226639 0.000000\n0.000000 2.366025 17.841872\nV P C N O\n6 4 4 12 28\ndirect\n0.846267 0.683282 0.240638 V\n0.316718 0.153733 0.259362 V\n0.153733 0.316718 0.759362 V\n0.683282 0.846267 0.740638 V\n0.822850 0.177150 0.250000 V\n0.177150 0.822850 0.750000 V\n0.056563 0.328101 0.117887 P\n0.671899 0.943437 0.382113 P\n0.943437 0.671899 0.882113 P\n0.328101 0.056563 0.617887 P\n0.780823 0.353291 0.523516 C\n0.646709 0.219177 0.976484 C\n0.219177 0.646709 0.476484 C\n0.353291 0.780823 0.023516 C\n0.780872 0.506596 0.560857 N\n0.493403 0.219128 0.939143 N\n0.219128 0.493404 0.439143 N\n0.506596 0.780872 0.060857 N\n0.776834 0.375563 0.447830 N\n0.624437 0.223166 0.052170 N\n0.223166 0.624437 0.552170 N\n0.375563 0.776834 0.947830 N\n0.782056 0.178868 0.561328 N\n0.821132 0.217944 0.938672 N\n0.217944 0.821132 0.438672 N\n0.178868 0.782056 0.061328 N\n0.941946 0.857672 0.225483 O\n0.142328 0.058054 0.274517 O\n0.058054 0.142328 0.774517 O\n0.857672 0.941946 0.725483 O\n0.578879 0.859046 0.227445 O\n0.140954 0.421121 0.272555 O\n0.421121 0.140954 0.772555 O\n0.859046 0.578879 0.727445 O\n0.932394 0.558554 0.144742 O\n0.441446 0.067606 0.355258 O\n0.067606 0.441446 0.855258 O\n0.558554 0.932394 0.644742 O\n0.770465 0.427823 0.269435 O\n0.572177 0.229535 0.230565 O\n0.229535 0.572177 0.730565 O\n0.427823 0.770465 0.769435 O\n0.797307 0.717239 0.349895 O\n0.282761 0.202693 0.150105 O\n0.202693 0.282761 0.650105 O\n0.717239 0.797307 0.849895 O\n0.932399 0.204309 0.147268 O\n0.795691 0.067601 0.352732 O\n0.067601 0.795691 0.852732 O\n0.204309 0.932399 0.647268 O\n0.085489 0.327451 0.031016 O\n0.672549 0.914511 0.468984 O\n0.914511 0.672549 0.968984 O\n0.327451 0.085489 0.531016 O\n",
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"formula_full": "V6 P4 C4 N12 O28",
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"spacegroup": 15
},
{
"id": "mp-662588",
"created_at": "2022-09-04T14:41:28.989578Z",
"structure_string": "Sb4 Ru8 C24 Cl28 O24\n1.0\n12.111081 0.000000 0.000000\n0.000000 9.395273 0.000000\n0.000000 3.032973 16.821832\nSb Ru C Cl O\n4 8 24 28 24\ndirect\n0.859785 0.636336 0.377014 Sb\n0.359785 0.363664 0.122986 Sb\n0.140215 0.363664 0.622986 Sb\n0.640215 0.636336 0.877014 Sb\n0.537479 0.867500 0.089417 Ru\n0.962521 0.867500 0.589417 Ru\n0.462521 0.132500 0.910583 Ru\n0.537290 0.193923 0.473358 Ru\n0.037479 0.132500 0.410583 Ru\n0.462710 0.806077 0.526642 Ru\n0.962710 0.193923 0.973358 Ru\n0.037290 0.806077 0.026642 Ru\n0.365195 0.853071 0.606966 C\n0.969529 0.199628 0.309649 C\n0.359405 0.688741 0.484379 C\n0.343536 0.265358 0.890288 C\n0.843536 0.734642 0.609712 C\n0.156464 0.265358 0.390288 C\n0.482948 0.358347 0.402958 C\n0.640595 0.311259 0.515621 C\n0.634805 0.146929 0.393034 C\n0.383936 0.985402 0.869134 C\n0.517052 0.641653 0.597042 C\n0.469529 0.800372 0.190351 C\n0.883936 0.014598 0.630866 C\n0.982948 0.641653 0.097042 C\n0.865195 0.146929 0.893034 C\n0.859405 0.311259 0.015621 C\n0.030471 0.800372 0.690351 C\n0.140595 0.688741 0.984379 C\n0.530471 0.199628 0.809649 C\n0.656464 0.734642 0.109712 C\n0.116064 0.985402 0.369134 C\n0.134805 0.853071 0.106966 C\n0.017052 0.358347 0.902958 C\n0.616064 0.014598 0.130866 C\n0.059913 0.692319 0.526057 Cl\n0.402002 0.022921 0.430926 Cl\n0.252160 0.517262 0.688504 Cl\n0.903400 0.752440 0.930475 Cl\n0.596600 0.752440 0.430475 Cl\n0.173830 0.155396 0.725200 Cl\n0.247840 0.517262 0.188504 Cl\n0.969652 0.407412 0.685065 Cl\n0.469652 0.592588 0.814935 Cl\n0.096600 0.247560 0.069525 Cl\n0.826170 0.844604 0.274800 Cl\n0.559913 0.307681 0.973943 Cl\n0.673830 0.844604 0.774800 Cl\n0.030348 0.592588 0.314935 Cl\n0.940087 0.307681 0.473943 Cl\n0.752160 0.482738 0.811496 Cl\n0.615266 0.961194 0.956468 Cl\n0.440087 0.692319 0.026057 Cl\n0.747840 0.482738 0.311496 Cl\n0.115266 0.038806 0.543532 Cl\n0.403400 0.247560 0.569525 Cl\n0.384734 0.038806 0.043532 Cl\n0.884734 0.961194 0.456468 Cl\n0.097998 0.022921 0.930926 Cl\n0.597998 0.977079 0.569074 Cl\n0.902002 0.977079 0.069074 Cl\n0.530348 0.407412 0.185065 Cl\n0.326170 0.155396 0.225200 Cl\n0.271299 0.346088 0.882164 O\n0.228701 0.346088 0.382164 O\n0.298905 0.615687 0.457648 O\n0.071504 0.763803 0.751226 O\n0.334427 0.899712 0.843549 O\n0.952046 0.540404 0.139255 O\n0.701095 0.384313 0.542352 O\n0.689126 0.122175 0.341821 O\n0.571504 0.236197 0.748774 O\n0.452046 0.459596 0.360745 O\n0.798905 0.384313 0.042352 O\n0.547954 0.540404 0.639255 O\n0.201095 0.615687 0.957648 O\n0.047954 0.459596 0.860745 O\n0.928496 0.236197 0.248774 O\n0.189126 0.877825 0.158179 O\n0.310874 0.877825 0.658179 O\n0.771299 0.653912 0.617836 O\n0.428496 0.763803 0.251226 O\n0.665573 0.100288 0.156451 O\n0.810874 0.122175 0.841821 O\n0.165573 0.899712 0.343549 O\n0.728701 0.653912 0.117836 O\n0.834427 0.100288 0.656451 O\n",
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"density": 2.568339502826508,
"density_atomic": 0.04597450564715288,
"volume": 1914.1043228476713,
"volume_molar": 13.09887006990132,
"formula_full": "Sb4 Ru8 C24 Cl28 O24",
"formula_reduced": "SbRu2C6Cl7O6",
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"energy": -584.8734855399999,
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"updated_at": "2021-11-28T01:35:21.746000Z",
"spacegroup": 14
},
{
"id": "mp-1324942",
"created_at": "2022-09-04T14:41:22.207058Z",
"structure_string": "Li2 Mn2 P2 H2 O10\n1.0\n5.209916 0.000000 0.000000\n-0.885712 5.344541 0.000000\n-1.817177 -2.921995 6.556410\nLi Mn P H O\n2 2 2 2 10\ndirect\n0.252357 0.603638 0.824966 Li\n0.747643 0.396362 0.175034 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.316463 0.629000 0.236515 P\n0.683537 0.371000 0.763485 P\n0.641344 0.937931 0.325491 H\n0.358656 0.062069 0.674509 H\n0.159216 0.949448 0.738036 O\n0.271222 0.785746 0.385517 O\n0.697259 0.668071 0.654840 O\n0.628539 0.738465 0.076755 O\n0.111760 0.642107 0.128324 O\n0.888240 0.357893 0.871676 O\n0.371461 0.261535 0.923245 O\n0.302741 0.331929 0.345160 O\n0.728778 0.214254 0.614483 O\n0.840784 0.050552 0.261964 O\n",
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"formula_full": "Li2 Mn2 P2 H2 O10",
"formula_reduced": "LiMnPHO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 2
},
{
"id": "mp-707854",
"created_at": "2022-09-04T14:41:28.587254Z",
"structure_string": "Cs4 H96 Ru4 S8 O80\n1.0\n12.474673 0.000000 0.000000\n0.000000 12.474673 0.000000\n0.000000 0.000000 12.474673\nCs H Ru S O\n4 96 4 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.219195 0.508388 0.229459 H\n0.780805 0.008388 0.270541 H\n0.280805 0.491612 0.729459 H\n0.719195 0.991612 0.770541 H\n0.229459 0.219195 0.508388 H\n0.270541 0.780805 0.008388 H\n0.729459 0.280805 0.491612 H\n0.770541 0.719195 0.991612 H\n0.508388 0.229459 0.219195 H\n0.008388 0.270541 0.780805 H\n0.491612 0.729459 0.280805 H\n0.991612 0.770541 0.719195 H\n0.780805 0.491612 0.770541 H\n0.219195 0.991612 0.729459 H\n0.719195 0.508388 0.270541 H\n0.280805 0.008388 0.229459 H\n0.770541 0.780805 0.491612 H\n0.729459 0.219195 0.991612 H\n0.270541 0.719195 0.508388 H\n0.229459 0.280805 0.008388 H\n0.491612 0.770541 0.780805 H\n0.991612 0.729459 0.219195 H\n0.508388 0.270541 0.719195 H\n0.008388 0.229459 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"nsites": 192,
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"volume": 1941.2770071386574,
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"formula_full": "Cs4 H96 Ru4 S8 O80",
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},
{
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"structure_string": "Na10 Fe6 Ag4 As16 O56\n1.0\n4.360570 5.082519 0.000000\n-4.360570 5.082519 0.000000\n0.000000 2.079096 29.188712\nNa Fe Ag As O\n10 6 4 16 56\ndirect\n0.097760 0.338023 0.947709 Na\n0.661977 0.902240 0.552291 Na\n0.902240 0.661977 0.052291 Na\n0.338023 0.097760 0.447709 Na\n0.528872 0.471128 0.750000 Na\n0.471128 0.528872 0.250000 Na\n0.325080 0.101907 0.848276 Na\n0.898093 0.674920 0.651724 Na\n0.674920 0.898093 0.151724 Na\n0.101907 0.325080 0.348276 Na\n0.661578 0.705191 0.936535 Fe\n0.294809 0.338422 0.563465 Fe\n0.338422 0.294809 0.063465 Fe\n0.705191 0.661578 0.436535 Fe\n0.132477 0.867523 0.750000 Fe\n0.867523 0.132477 0.250000 Fe\n0.839053 0.115331 0.855084 Ag\n0.884669 0.160947 0.644916 Ag\n0.160947 0.884669 0.144916 Ag\n0.115331 0.839053 0.355084 Ag\n0.382812 0.791917 0.035563 As\n0.208083 0.617188 0.464437 As\n0.617188 0.208083 0.964437 As\n0.791917 0.382812 0.535563 As\n0.154758 0.824115 0.942677 As\n0.175885 0.845242 0.557323 As\n0.845242 0.175885 0.057323 As\n0.824115 0.154758 0.442677 As\n0.011535 0.393822 0.747985 As\n0.606178 0.988465 0.752015 As\n0.988465 0.606178 0.252015 As\n0.393822 0.011535 0.247985 As\n0.950793 0.609124 0.840163 As\n0.390876 0.049207 0.659837 As\n0.049207 0.390876 0.159837 As\n0.609124 0.950793 0.340163 As\n0.104208 0.419262 0.865462 O\n0.580738 0.895792 0.634538 O\n0.895792 0.580738 0.134538 O\n0.419262 0.104208 0.365462 O\n0.841233 0.497450 0.793887 O\n0.502550 0.158767 0.706113 O\n0.158767 0.502550 0.206113 O\n0.497450 0.841233 0.293887 O\n0.273386 0.602293 0.062826 O\n0.397707 0.726614 0.437174 O\n0.726614 0.397707 0.937174 O\n0.602293 0.273386 0.562826 O\n0.374046 0.674951 0.926420 O\n0.325049 0.625954 0.573580 O\n0.625954 0.325049 0.073580 O\n0.674951 0.374046 0.426420 O\n0.198457 0.914332 0.997724 O\n0.085668 0.801543 0.502276 O\n0.801543 0.085668 0.002276 O\n0.914332 0.198457 0.497724 O\n0.098832 0.036662 0.909449 O\n0.963338 0.901168 0.590551 O\n0.901168 0.963338 0.090551 O\n0.036662 0.098832 0.409449 O\n0.854074 0.399423 0.704198 O\n0.600577 0.145926 0.795802 O\n0.145926 0.600577 0.295802 O\n0.399423 0.854074 0.204198 O\n0.605358 0.716428 0.005879 O\n0.283572 0.394642 0.494121 O\n0.394642 0.283572 0.994121 O\n0.716428 0.605358 0.505879 O\n0.064741 0.807224 0.816212 O\n0.192776 0.935259 0.683788 O\n0.935259 0.192776 0.183788 O\n0.807224 0.064741 0.316212 O\n0.183611 0.558427 0.739365 O\n0.441573 0.816389 0.760635 O\n0.816389 0.441573 0.260635 O\n0.558427 0.183611 0.239365 O\n0.117906 0.160295 0.768710 O\n0.839705 0.882094 0.731290 O\n0.882094 0.839705 0.231290 O\n0.160295 0.117906 0.268710 O\n0.401841 0.975626 0.072996 O\n0.024374 0.598159 0.427004 O\n0.598159 0.024374 0.927004 O\n0.975626 0.401841 0.572996 O\n0.962999 0.683918 0.954015 O\n0.316082 0.037001 0.545985 O\n0.037001 0.316082 0.045985 O\n0.683918 0.962999 0.454015 O\n0.738382 0.719082 0.869664 O\n0.280918 0.261618 0.630336 O\n0.261618 0.280918 0.130336 O\n0.719082 0.738382 0.369664 O\n",
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"elements": [
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],
"chemical_system": "Ag-As-Fe-Na-O",
"density": 3.967366548142066,
"density_atomic": 0.0711083541632668,
"volume": 1293.800160087595,
"volume_molar": 8.468963781910903,
"formula_full": "Na10 Fe6 Ag4 As16 O56",
"formula_reduced": "Na5Fe3Ag2(As2O7)4",
"formula_anonymous": "A2B3C5D8E28",
"energy": -586.14025819,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:23.886000Z",
"spacegroup": 15
},
{
"id": "mp-1190222",
"created_at": "2022-09-04T14:41:28.237197Z",
"structure_string": "Tm1 H9 C5 N2 O8\n1.0\n3.640821 5.594047 0.000000\n-3.640821 5.594047 0.000000\n0.000000 2.004216 6.318927\nTm H C N O\n1 9 5 2 8\ndirect\n0.549137 0.450863 0.000000 Tm\n0.739243 0.811511 0.576557 H\n0.188489 0.260757 0.423443 H\n0.024132 0.719568 0.463974 H\n0.280432 0.975868 0.536026 H\n0.988659 0.997645 0.183649 H\n0.002355 0.011341 0.816351 H\n0.391642 0.983686 0.128207 H\n0.016314 0.608358 0.871793 H\n0.633645 0.366355 0.500000 H\n0.834698 0.993550 0.292541 C\n0.006450 0.165302 0.707459 C\n0.493196 0.977790 0.967603 C\n0.022210 0.506804 0.032397 C\n0.482426 0.517574 0.500000 C\n0.865114 0.828734 0.455721 N\n0.171266 0.134886 0.544279 N\n0.404276 0.602499 0.668188 O\n0.397501 0.595724 0.331812 O\n0.537319 0.807014 0.886455 O\n0.192986 0.462681 0.113545 O\n0.648838 0.137754 0.257558 O\n0.862246 0.351162 0.742442 O\n0.863026 0.442919 0.122774 O\n0.557081 0.136974 0.877226 O\n",
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],
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"formula_full": "Tm1 H9 C5 N2 O8",
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}
]
}