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"results": [
{
"id": "mp-1178668",
"created_at": "2022-09-04T14:48:10.458184Z",
"structure_string": "Zn2 O4 F4\n1.0\n6.392251 1.497906 -0.081966\n-0.095507 1.490359 7.064728\n6.295966 -0.004010 6.985001\nZn O F\n2 4 4\ndirect\n0.261328 0.258421 0.239031 Zn\n0.995821 0.997506 0.002081 Zn\n0.391182 0.109589 0.104854 O\n0.113827 0.392838 0.387551 O\n0.846806 0.133043 0.149581 O\n0.133632 0.847714 0.869192 O\n0.865609 0.652767 0.844537 F\n0.657283 0.863499 0.633389 F\n0.393501 0.600080 0.394505 F\n0.596838 0.394423 0.610796 F\n",
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{
"id": "mp-1246774",
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"structure_string": "Si14 Ni2 N20\n1.0\n6.639189 0.000000 0.127307\n0.000000 6.962072 0.000000\n-2.384547 0.000000 9.397480\nSi Ni N\n14 2 20\ndirect\n0.543392 0.982599 0.822383 Si\n0.543392 0.017401 0.322383 Si\n0.349604 0.018289 0.022457 Si\n0.349604 0.981711 0.522457 Si\n0.116768 0.400707 0.074710 Si\n0.116768 0.599293 0.574710 Si\n0.655414 0.360369 0.987335 Si\n0.655414 0.639631 0.487335 Si\n0.846687 0.618736 0.811594 Si\n0.846687 0.381264 0.311594 Si\n0.299814 0.623439 0.881857 Si\n0.299814 0.376561 0.381857 Si\n0.486061 0.366478 0.685437 Si\n0.486061 0.633522 0.185437 Si\n0.970481 0.883801 0.685908 Ni\n0.970481 0.116199 0.185908 Ni\n0.754353 0.848041 0.807396 N\n0.754353 0.151959 0.307396 N\n0.549490 0.138670 0.966448 N\n0.549490 0.861330 0.466448 N\n0.324473 0.868639 0.869946 N\n0.324473 0.131361 0.369946 N\n0.153226 0.160018 0.051358 N\n0.153226 0.839982 0.551358 N\n0.288556 0.505512 0.723634 N\n0.288556 0.494488 0.223634 N\n0.450537 0.121504 0.671262 N\n0.450537 0.878496 0.171262 N\n0.878643 0.374616 0.128480 N\n0.878643 0.625384 0.628480 N\n0.075627 0.569125 0.937242 N\n0.075627 0.430875 0.437242 N\n0.700713 0.416194 0.821509 N\n0.700713 0.583806 0.321509 N\n0.498461 0.542417 0.020347 N\n0.498461 0.457583 0.520347 N\n",
"nsites": 36,
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"elements": [
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"density": 3.0081376401853137,
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"volume": 436.4886034520409,
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"formula_full": "Si14 Ni2 N20",
"formula_reduced": "Si7NiN10",
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"energy": -289.67233724000005,
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"spacegroup": 7
},
{
"id": "mp-1037887",
"created_at": "2022-09-04T14:48:08.870122Z",
"structure_string": "Mg30 Mn1 B1 O32\n1.0\n8.525744 0.000000 0.000000\n0.000000 8.525744 0.000000\n0.000000 0.000000 8.529349\nMg Mn B O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252743 0.252743 0.000000 Mg\n0.252743 0.747257 0.000000 Mg\n0.747257 0.252743 0.000000 Mg\n0.747257 0.747257 0.000000 Mg\n0.250453 0.250453 0.500000 Mg\n0.250453 0.749547 0.500000 Mg\n0.749547 0.250453 0.500000 Mg\n0.749547 0.749547 0.500000 Mg\n0.000000 0.251150 0.251140 Mg\n0.000000 0.748850 0.251140 Mg\n0.500000 0.251931 0.248257 Mg\n0.500000 0.748069 0.248257 Mg\n0.000000 0.251150 0.748860 Mg\n0.000000 0.748850 0.748860 Mg\n0.500000 0.251931 0.751743 Mg\n0.500000 0.748069 0.751743 Mg\n0.251150 0.000000 0.251140 Mg\n0.251931 0.500000 0.248257 Mg\n0.748850 0.000000 0.251140 Mg\n0.748069 0.500000 0.248257 Mg\n0.251150 0.000000 0.748860 Mg\n0.251931 0.500000 0.751743 Mg\n0.748850 0.000000 0.748860 Mg\n0.748069 0.500000 0.751743 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.256710 O\n0.000000 0.500000 0.249761 O\n0.500000 0.000000 0.249761 O\n0.500000 0.500000 0.247884 O\n0.000000 0.000000 0.743290 O\n0.000000 0.500000 0.750239 O\n0.500000 0.000000 0.750239 O\n0.500000 0.500000 0.752116 O\n0.250179 0.250179 0.249610 O\n0.250179 0.749821 0.249610 O\n0.749821 0.250179 0.249610 O\n0.749821 0.749821 0.249610 O\n0.250179 0.250179 0.750390 O\n0.250179 0.749821 0.750390 O\n0.749821 0.250179 0.750390 O\n0.749821 0.749821 0.750390 O\n0.000000 0.257266 0.000000 O\n0.000000 0.742734 0.000000 O\n0.500000 0.254139 0.000000 O\n0.500000 0.745861 0.000000 O\n0.000000 0.251423 0.500000 O\n0.000000 0.748577 0.500000 O\n0.500000 0.251243 0.500000 O\n0.500000 0.748757 0.500000 O\n0.257266 0.000000 0.000000 O\n0.254139 0.500000 0.000000 O\n0.742734 0.000000 0.000000 O\n0.745861 0.500000 0.000000 O\n0.251423 0.000000 0.500000 O\n0.251243 0.500000 0.500000 O\n0.748577 0.000000 0.500000 O\n0.748757 0.500000 0.500000 O\n",
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"elements": [
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"B",
"O"
],
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"density": 3.50029217004385,
"density_atomic": 0.10322847530107296,
"volume": 619.9839706373614,
"volume_molar": 5.833798031440464,
"formula_full": "Mg30 Mn1 B1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -407.52851745,
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"spacegroup": 123
},
{
"id": "mp-643158",
"created_at": "2022-09-04T14:48:08.875042Z",
"structure_string": "P2 H16 I2 N8\n1.0\n8.502508 0.000000 0.000000\n0.000000 8.502508 0.000000\n0.000000 0.000000 5.222908\nP H I N\n2 16 2 8\ndirect\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.925363 0.718031 0.268934 H\n0.574637 0.218031 0.268934 H\n0.425363 0.781969 0.268934 H\n0.074637 0.281969 0.268934 H\n0.574637 0.781969 0.731066 H\n0.925363 0.281969 0.731066 H\n0.074637 0.718031 0.731066 H\n0.425363 0.218031 0.731066 H\n0.718031 0.925363 0.731066 H\n0.218031 0.574637 0.731066 H\n0.781969 0.425363 0.731066 H\n0.281969 0.074637 0.731066 H\n0.781969 0.574637 0.268934 H\n0.281969 0.925363 0.268934 H\n0.718031 0.074637 0.268934 H\n0.218031 0.425363 0.268934 H\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000000 I\n0.878983 0.378983 0.646786 N\n0.621017 0.878983 0.646786 N\n0.378983 0.121017 0.646786 N\n0.121017 0.621017 0.646786 N\n0.621017 0.121017 0.353214 N\n0.878983 0.621017 0.353214 N\n0.121017 0.378983 0.353214 N\n0.378983 0.878983 0.353214 N\n",
"nsites": 28,
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"elements": [
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"H",
"I",
"N"
],
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"volume": 377.57781975791363,
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"formula_full": "P2 H16 I2 N8",
"formula_reduced": "PH8IN4",
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"spacegroup": 125
},
{
"id": "mp-1095784",
"created_at": "2022-09-04T14:48:08.884858Z",
"structure_string": "Li1 Al1 Zn2\n1.0\n-5.311388 5.322754 7.526007\n5.311388 -5.322754 7.526007\n5.311388 5.322754 -7.526007\nLi Al Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.249880 0.249880 Zn\n0.000000 0.750120 0.750120 Zn\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.004699925339734008,
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"formula_full": "Li1 Al1 Zn2",
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{
"id": "mp-912",
"created_at": "2022-09-04T14:48:08.904846Z",
"structure_string": "La2 Pt4\n1.0\n0.000000 3.933842 3.933842\n3.933842 0.000000 3.933842\n3.933842 3.933842 0.000000\nLa Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 La\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
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"density": 14.431595371680297,
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"spacegroup": 227
},
{
"id": "mp-1173862",
"created_at": "2022-09-04T14:48:08.974098Z",
"structure_string": "Na6 Cd6 Fe6 P12 O48\n1.0\n7.889333 -0.112210 -2.896556\n-2.743898 8.584097 -0.661955\n-0.729130 -0.966104 17.923660\nNa Cd Fe P O\n6 6 6 12 48\ndirect\n0.933641 0.488750 0.676379 Na\n0.836792 0.489097 0.299821 Na\n0.555085 0.382759 0.719932 Na\n0.934503 0.993094 0.038536 Na\n0.843321 0.983835 0.581166 Na\n0.685138 0.744034 0.122302 Na\n0.370883 0.197502 0.917160 Cd\n0.207800 0.352655 0.373128 Cd\n0.220649 0.554729 0.912476 Cd\n0.807126 0.828477 0.748928 Cd\n0.373935 0.591265 0.268803 Cd\n0.967726 0.593617 0.514432 Cd\n0.519322 0.032490 0.785733 Fe\n0.137882 0.337049 0.530513 Fe\n0.376948 0.988767 0.232205 Fe\n0.014984 0.602343 0.049782 Fe\n0.387193 0.903940 0.619306 Fe\n0.515788 0.173376 0.136211 Fe\n0.326716 0.360210 0.091671 P\n0.113870 0.038216 0.475386 P\n0.129071 0.821807 0.774612 P\n0.529197 0.607497 0.567506 P\n0.232191 0.912221 0.017434 P\n0.119160 0.792156 0.265808 P\n0.941971 0.225778 0.781155 P\n0.859176 0.247217 0.929469 P\n0.608597 0.621043 0.415633 P\n0.904938 0.161482 0.204970 P\n0.783276 0.049840 0.346049 P\n0.626456 0.619604 0.935351 P\n0.305443 0.978580 0.816635 O\n0.211755 0.731700 0.012890 O\n0.141520 0.804823 0.621926 O\n0.143389 0.683296 0.815513 O\n0.422608 0.024290 0.024840 O\n0.224420 0.974272 0.294435 O\n0.549480 0.443340 0.900042 O\n0.150467 0.304067 0.837857 O\n0.937119 0.948087 0.389579 O\n0.069904 0.435575 0.447998 O\n0.404174 0.479747 0.590595 O\n0.415438 0.518131 0.156205 O\n0.519287 0.692668 0.971483 O\n0.155202 0.732658 0.693384 O\n0.214362 0.730773 0.348810 O\n0.446709 0.109041 0.690316 O\n0.218159 0.926206 0.505146 O\n0.541169 0.865187 0.725623 O\n0.140149 0.554705 0.311096 O\n0.108888 0.261826 0.239447 O\n0.650063 0.181689 0.904336 O\n0.230978 0.194839 0.464660 O\n0.079055 0.940326 0.948682 O\n0.139753 0.252160 0.074003 O\n0.623351 0.710114 0.858666 O\n0.244363 0.969674 0.106983 O\n0.493129 0.532286 0.471636 O\n0.199966 0.742812 0.202293 O\n0.698650 0.642134 0.811412 O\n0.729866 0.633603 0.624155 O\n0.505334 0.198061 0.238503 O\n0.486918 0.763228 0.566017 O\n0.597767 0.915155 0.280781 O\n0.848678 0.344251 0.754370 O\n0.888775 0.122368 0.289990 O\n0.381785 0.372928 0.020069 O\n0.859031 0.148743 0.846691 O\n0.743427 0.777102 0.475448 O\n0.027225 0.405344 0.584691 O\n0.056487 0.111117 0.540117 O\n0.915322 0.728272 0.234089 O\n0.898745 0.467501 0.085444 O\n0.894072 0.080163 0.715201 O\n0.832744 0.696806 0.998189 O\n0.780215 0.264000 0.177500 O\n0.707685 0.505850 0.401579 O\n0.962544 0.424535 0.943817 O\n0.841096 0.009118 0.141003 O\n",
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"formula_full": "Na6 Cd6 Fe6 P12 O48",
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{
"id": "mp-1221327",
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"structure_string": "Na2 Mn1 Ni1 O4\n1.0\n10.761207 -1.528016 0.000000\n10.761207 1.528016 0.000000\n10.544239 0.000000 2.637693\nNa Mn Ni O\n2 1 1 4\ndirect\n0.746692 0.746692 0.746692 Na\n0.253308 0.253308 0.253308 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.365979 0.365979 0.365979 O\n0.866226 0.866226 0.866226 O\n0.133774 0.133774 0.133774 O\n0.634021 0.634021 0.634021 O\n",
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{
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}