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"results": [
{
"id": "mp-1200564",
"created_at": "2022-09-04T14:46:56.095422Z",
"structure_string": "Zn2 Si6 Ge2 H70 C26 Br2 O2\n1.0\n10.114176 0.000000 0.000000\n-1.386504 10.934594 0.000000\n-3.729695 -1.026150 13.277225\nZn Si Ge H C Br O\n2 6 2 70 26 2 2\ndirect\n0.904200 0.868519 0.910908 Zn\n0.095800 0.131481 0.089092 Zn\n0.089628 0.725535 0.733489 Si\n0.910372 0.274465 0.266511 Si\n0.730387 0.552708 0.738862 Si\n0.269613 0.447292 0.261138 Si\n0.746519 0.872888 0.619091 Si\n0.253481 0.127112 0.380909 Si\n0.863295 0.752590 0.748873 Ge\n0.136705 0.247410 0.251127 Ge\n0.226405 0.907231 0.848113 H\n0.773595 0.092769 0.151887 H\n0.317508 0.852820 0.764906 H\n0.682492 0.147180 0.235094 H\n0.184149 0.944395 0.720077 H\n0.815851 0.055605 0.279923 H\n0.734416 0.469835 0.567063 H\n0.265584 0.530165 0.432937 H\n0.870089 0.422626 0.662580 H\n0.129911 0.577374 0.337420 H\n0.696659 0.351609 0.643567 H\n0.303341 0.648391 0.356433 H\n0.602353 0.917611 0.955739 H\n0.397647 0.082389 0.044261 H\n0.560696 0.761589 0.905655 H\n0.439304 0.238411 0.094345 H\n0.174084 0.635275 0.898929 H\n0.825916 0.364725 0.101071 H\n0.106070 0.516885 0.799833 H\n0.893930 0.483115 0.200167 H\n0.272134 0.602633 0.813956 H\n0.727866 0.397367 0.186044 H\n0.620395 0.625177 0.125280 H\n0.379605 0.374823 0.874720 H\n0.655482 0.754018 0.213093 H\n0.344518 0.245982 0.786907 H\n0.846995 0.687476 0.111082 H\n0.153005 0.312524 0.888918 H\n0.853206 0.838985 0.163482 H\n0.146794 0.161015 0.836518 H\n0.624163 0.704704 0.483650 H\n0.375837 0.295296 0.516350 H\n0.643262 0.850390 0.434013 H\n0.356738 0.149610 0.565987 H\n0.786838 0.767393 0.467254 H\n0.213162 0.232607 0.532746 H\n0.504541 0.596584 0.625749 H\n0.495459 0.403416 0.374251 H\n0.481698 0.466696 0.694773 H\n0.518302 0.533304 0.305227 H\n0.506450 0.617637 0.754212 H\n0.493550 0.382363 0.245788 H\n0.882848 0.471129 0.889734 H\n0.117152 0.528871 0.110266 H\n0.747663 0.537355 0.922386 H\n0.252337 0.462645 0.077614 H\n0.711753 0.390219 0.854371 H\n0.288247 0.609781 0.145629 H\n0.508006 0.835354 0.644701 H\n0.491994 0.164646 0.355299 H\n0.606195 0.971558 0.715902 H\n0.393805 0.028442 0.284098 H\n0.534074 0.971985 0.583836 H\n0.465926 0.028015 0.416164 H\n0.519262 0.872108 0.096071 H\n0.480738 0.127892 0.903929 H\n0.442168 0.729042 0.030724 H\n0.557832 0.270958 0.969276 H\n0.049237 0.738652 0.547182 H\n0.950763 0.261348 0.452818 H\n0.196464 0.666472 0.600563 H\n0.803536 0.333528 0.399437 H\n0.027270 0.582611 0.575867 H\n0.972730 0.417389 0.424133 H\n0.953774 0.004830 0.593724 H\n0.046226 0.995170 0.406276 H\n0.799107 0.072339 0.553028 H\n0.200893 0.927661 0.446972 H\n0.886554 0.078850 0.683687 H\n0.113446 0.921150 0.316313 H\n0.215449 0.872270 0.770405 C\n0.784551 0.127730 0.229595 C\n0.761659 0.439739 0.643763 C\n0.238341 0.560261 0.356237 C\n0.607845 0.822021 0.975199 C\n0.392155 0.177979 0.024801 C\n0.166653 0.608670 0.820071 C\n0.833347 0.391330 0.179929 C\n0.648668 0.725569 0.134618 C\n0.351332 0.274431 0.865382 C\n0.786488 0.764032 0.110933 C\n0.213512 0.235968 0.889067 C\n0.695637 0.790024 0.489133 C\n0.304363 0.209976 0.510867 C\n0.537787 0.560164 0.699881 C\n0.462213 0.439836 0.300119 C\n0.772598 0.482116 0.863559 C\n0.227402 0.517884 0.136441 C\n0.583156 0.916039 0.643954 C\n0.416844 0.083961 0.356046 C\n0.541438 0.789154 0.059774 C\n0.458562 0.210846 0.940226 C\n0.088989 0.673083 0.601650 C\n0.911011 0.326917 0.398350 C\n0.858424 0.020985 0.612523 C\n0.141576 0.979015 0.387477 C\n0.878732 0.097384 0.938568 Br\n0.121268 0.902616 0.061432 Br\n0.753057 0.805369 0.009547 O\n0.246943 0.194631 0.990453 O\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ge-H-O-Si-Zn",
"density": 1.1526304818312592,
"density_atomic": 0.07491213956235893,
"volume": 1468.3868414735769,
"volume_molar": 8.038938408623352,
"formula_full": "Zn2 Si6 Ge2 H70 C26 Br2 O2",
"formula_reduced": "ZnSi3GeH35C13BrO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -560.74061595,
"energy_per_atom": -5.097641963181818,
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"energy_uncorrected": -559.36661595,
"band_gap": 3.4324000000000003,
"is_gap_direct": false,
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"total_magnetization": 0.0003413,
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"updated_at": "2021-11-28T01:37:48.912000Z",
"spacegroup": 2
},
{
"id": "mp-561049",
"created_at": "2022-09-04T14:39:43.517805Z",
"structure_string": "Na4 Ce4 P16 O48\n1.0\n13.339455 0.000000 0.000000\n0.000000 7.339861 0.000000\n0.000000 7.308641 10.107589\nNa Ce P O\n4 4 16 48\ndirect\n0.220185 0.433961 0.065258 Na\n0.779815 0.566039 0.934742 Na\n0.720185 0.566039 0.434742 Na\n0.279815 0.433961 0.565258 Na\n0.218311 0.037448 0.976533 Ce\n0.281689 0.037448 0.476533 Ce\n0.718311 0.962552 0.523467 Ce\n0.781689 0.962552 0.023467 Ce\n0.599656 0.493609 0.257001 P\n0.614171 0.382375 0.735757 P\n0.114171 0.617625 0.764243 P\n0.910086 0.926815 0.302324 P\n0.872890 0.162543 0.694098 P\n0.900344 0.493609 0.757001 P\n0.885829 0.382375 0.235757 P\n0.099656 0.506391 0.242999 P\n0.127110 0.837457 0.305902 P\n0.410086 0.073185 0.197676 P\n0.400344 0.506391 0.742999 P\n0.627110 0.162543 0.194098 P\n0.372890 0.837457 0.805902 P\n0.385829 0.617625 0.264243 P\n0.089914 0.073185 0.697676 P\n0.589914 0.926815 0.802324 P\n0.664150 0.698364 0.205620 O\n0.707691 0.186559 0.102352 O\n0.621486 0.405294 0.168151 O\n0.420061 0.802226 0.287959 O\n0.811947 0.284105 0.346877 O\n0.521346 0.151309 0.135040 O\n0.188053 0.715895 0.653123 O\n0.079939 0.802226 0.787959 O\n0.134197 0.020581 0.160287 O\n0.311947 0.715895 0.153123 O\n0.486153 0.575638 0.211400 O\n0.986153 0.424362 0.288600 O\n0.878514 0.405294 0.668151 O\n0.121486 0.594706 0.331849 O\n0.920061 0.197774 0.212041 O\n0.660460 0.840888 0.916400 O\n0.889640 0.862468 0.210068 O\n0.355358 0.412041 0.397354 O\n0.389640 0.137532 0.289932 O\n0.160460 0.159112 0.583600 O\n0.644642 0.587959 0.602646 O\n0.865803 0.979419 0.839713 O\n0.513847 0.424362 0.788600 O\n0.607084 0.310186 0.403182 O\n0.164150 0.301636 0.294380 O\n0.855358 0.587959 0.102646 O\n0.365803 0.020581 0.660287 O\n0.634197 0.979419 0.339713 O\n0.021346 0.848691 0.364960 O\n0.292309 0.813441 0.897648 O\n0.792309 0.186559 0.602352 O\n0.839540 0.840888 0.416400 O\n0.107084 0.689814 0.096818 O\n0.144642 0.412041 0.897354 O\n0.392916 0.689814 0.596818 O\n0.378514 0.594706 0.831849 O\n0.335850 0.301636 0.794380 O\n0.892916 0.310186 0.903182 O\n0.013847 0.575638 0.711400 O\n0.339540 0.159112 0.083600 O\n0.610360 0.862468 0.710068 O\n0.207691 0.813441 0.397648 O\n0.478654 0.848691 0.864960 O\n0.579939 0.197774 0.712041 O\n0.835850 0.698364 0.705620 O\n0.110360 0.137532 0.789932 O\n0.978654 0.151309 0.635040 O\n0.688053 0.284105 0.846877 O\n",
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"elements": [
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],
"chemical_system": "Ce-Na-O-P",
"density": 3.2148840890972874,
"density_atomic": 0.07275435595752971,
"volume": 989.6314667678446,
"volume_molar": 8.277361101946143,
"formula_full": "Na4 Ce4 P16 O48",
"formula_reduced": "NaCe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -560.78090165,
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"updated_at": "2021-11-28T01:34:44.346000Z",
"spacegroup": 14
},
{
"id": "mp-25987",
"created_at": "2022-09-04T14:44:10.124811Z",
"structure_string": "Li4 Mo4 P16 O48\n1.0\n8.351936 0.000000 0.000000\n0.000000 9.602251 0.000000\n0.000000 0.000000 13.000088\nLi Mo P O\n4 4 16 48\ndirect\n0.004439 0.250000 0.000000 Li\n0.995561 0.750000 0.000000 Li\n0.495561 0.750000 0.500000 Li\n0.504439 0.250000 0.500000 Li\n0.370657 0.750000 0.000000 Mo\n0.629343 0.250000 0.000000 Mo\n0.129343 0.250000 0.500000 Mo\n0.870657 0.750000 0.500000 Mo\n0.824697 0.496129 0.862968 P\n0.175303 0.996129 0.862968 P\n0.534913 0.991013 0.846424 P\n0.465087 0.491013 0.846424 P\n0.175303 0.503871 0.137032 P\n0.824697 0.003871 0.137032 P\n0.465087 0.008987 0.153576 P\n0.534913 0.508987 0.153576 P\n0.034913 0.508987 0.346424 P\n0.965087 0.008987 0.346424 P\n0.965087 0.491013 0.653576 P\n0.675303 0.503871 0.362968 P\n0.324697 0.496129 0.637032 P\n0.675303 0.996129 0.637032 P\n0.034913 0.991013 0.653576 P\n0.324697 0.003871 0.362968 P\n0.869434 0.879564 0.368781 O\n0.907225 0.623970 0.897383 O\n0.541888 0.876232 0.925650 O\n0.458112 0.376232 0.925650 O\n0.183785 0.628464 0.064548 O\n0.816215 0.128464 0.064548 O\n0.458112 0.123768 0.074350 O\n0.541888 0.623768 0.074350 O\n0.092775 0.376030 0.102617 O\n0.907225 0.876030 0.102617 O\n0.369434 0.879564 0.131219 O\n0.630566 0.379564 0.131219 O\n0.353025 0.466861 0.177575 O\n0.646975 0.966861 0.177575 O\n0.095280 0.570994 0.239427 O\n0.904720 0.070994 0.239427 O\n0.404720 0.070994 0.260573 O\n0.595280 0.570994 0.260573 O\n0.146975 0.966861 0.322425 O\n0.853025 0.466861 0.322425 O\n0.130566 0.379564 0.368781 O\n0.816215 0.371536 0.935452 O\n0.407225 0.876030 0.397383 O\n0.592775 0.376030 0.397383 O\n0.041888 0.623768 0.425650 O\n0.958112 0.123768 0.425650 O\n0.316215 0.128464 0.435452 O\n0.683785 0.628464 0.435452 O\n0.316215 0.371536 0.564548 O\n0.683785 0.871536 0.564548 O\n0.041888 0.876232 0.574350 O\n0.958112 0.376232 0.574350 O\n0.407225 0.623970 0.602617 O\n0.592775 0.123970 0.602617 O\n0.130566 0.120436 0.631219 O\n0.869434 0.620436 0.631219 O\n0.146975 0.533139 0.677575 O\n0.853025 0.033139 0.677575 O\n0.404720 0.429006 0.739427 O\n0.595280 0.929006 0.739427 O\n0.095280 0.929006 0.760573 O\n0.904720 0.429006 0.760573 O\n0.353025 0.033139 0.822425 O\n0.646975 0.533139 0.822425 O\n0.369434 0.620436 0.868781 O\n0.630566 0.120436 0.868781 O\n0.092775 0.123970 0.897383 O\n0.183785 0.871536 0.935452 O\n",
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"formula_full": "Li4 Mo4 P16 O48",
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"spacegroup": 60
},
{
"id": "mp-725402",
"created_at": "2022-09-04T14:39:42.993138Z",
"structure_string": "K4 Ba4 Fe8 P12 O48\n1.0\n10.023301 0.000000 0.000000\n0.000000 10.023301 0.000000\n0.000000 0.000000 10.023301\nK Ba Fe P O\n4 4 8 12 48\ndirect\n0.202479 0.702479 0.797521 K\n0.297521 0.297521 0.297521 K\n0.702479 0.797521 0.202479 K\n0.797521 0.202479 0.702479 K\n0.067520 0.067520 0.067520 Ba\n0.432480 0.932480 0.567520 Ba\n0.567520 0.432480 0.932480 Ba\n0.932480 0.567520 0.432480 Ba\n0.085768 0.914232 0.414232 Fe\n0.148667 0.351333 0.648667 Fe\n0.351333 0.648667 0.148667 Fe\n0.414232 0.085768 0.914232 Fe\n0.585768 0.585768 0.585768 Fe\n0.648667 0.148667 0.351333 Fe\n0.851333 0.851333 0.851333 Fe\n0.914232 0.414232 0.085768 Fe\n0.038637 0.727189 0.126865 P\n0.126865 0.038637 0.727189 P\n0.227189 0.373135 0.961363 P\n0.272811 0.626865 0.461363 P\n0.373135 0.961363 0.227189 P\n0.461363 0.272811 0.626865 P\n0.538637 0.772811 0.873135 P\n0.626865 0.461363 0.272811 P\n0.727189 0.126865 0.038637 P\n0.772811 0.873135 0.538637 P\n0.873135 0.538637 0.772811 P\n0.961363 0.227189 0.373135 P\n0.999565 0.080190 0.346900 O\n0.015429 0.801363 0.261440 O\n0.024463 0.947596 0.798572 O\n0.052404 0.298572 0.475537 O\n0.079066 0.185065 0.739706 O\n0.080190 0.346900 0.999565 O\n0.153100 0.000435 0.580190 O\n0.185065 0.739706 0.079066 O\n0.198637 0.761440 0.484571 O\n0.201428 0.524463 0.552404 O\n0.238560 0.984571 0.301363 O\n0.239706 0.420934 0.814935 O\n0.260294 0.579066 0.314935 O\n0.261440 0.015429 0.801363 O\n0.298572 0.475537 0.052404 O\n0.301363 0.238560 0.984571 O\n0.314935 0.260294 0.579066 O\n0.346900 0.999565 0.080190 O\n0.419810 0.653100 0.499565 O\n0.420934 0.814935 0.239706 O\n0.447596 0.701428 0.975537 O\n0.475537 0.052404 0.298572 O\n0.484571 0.198637 0.761440 O\n0.500435 0.919810 0.846900 O\n0.499565 0.419810 0.653100 O\n0.515429 0.698637 0.738560 O\n0.524463 0.552404 0.201428 O\n0.552404 0.201428 0.524463 O\n0.579066 0.314935 0.260294 O\n0.580190 0.153100 0.000435 O\n0.653100 0.499565 0.419810 O\n0.685065 0.760294 0.920934 O\n0.698637 0.738560 0.515429 O\n0.701428 0.975537 0.447596 O\n0.738560 0.515429 0.698637 O\n0.739706 0.079066 0.185065 O\n0.760294 0.920934 0.685065 O\n0.761440 0.484571 0.198637 O\n0.798572 0.024463 0.947596 O\n0.801363 0.261440 0.015429 O\n0.814935 0.239706 0.420934 O\n0.846900 0.500435 0.919810 O\n0.919810 0.846900 0.500435 O\n0.920934 0.685065 0.760294 O\n0.947596 0.798572 0.024463 O\n0.975537 0.447596 0.701428 O\n0.984571 0.301363 0.238560 O\n0.000435 0.580190 0.153100 O\n",
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"formula_full": "K4 Ba4 Fe8 P12 O48",
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"spacegroup": 198
},
{
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