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{
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"results": [
{
"id": "mp-1233228",
"created_at": "2022-09-04T14:39:07.631144Z",
"structure_string": "Mg1 Sc4 Si4 O14\n1.0\n5.900981 0.111735 3.589396\n2.072339 5.526253 3.589396\n0.158017 0.111735 6.905097\nMg Sc Si O\n1 4 4 14\ndirect\n0.238119 0.238119 0.238119 Mg\n0.961294 0.526134 0.961294 Sc\n0.526134 0.961294 0.961294 Sc\n0.961294 0.961294 0.526134 Sc\n0.002786 0.002786 0.002786 Sc\n0.505940 0.997628 0.505940 Si\n0.997628 0.505940 0.505940 Si\n0.505940 0.505940 0.997628 Si\n0.505305 0.505305 0.505305 Si\n0.423218 0.819827 0.819827 O\n0.175059 0.576034 0.576034 O\n0.819827 0.423218 0.819827 O\n0.819827 0.819827 0.423218 O\n0.424559 0.424559 0.833973 O\n0.424559 0.833973 0.424559 O\n0.187850 0.575162 0.187850 O\n0.576034 0.175059 0.576034 O\n0.124432 0.124432 0.124432 O\n0.887176 0.887176 0.887176 O\n0.833973 0.424559 0.424559 O\n0.576034 0.576034 0.175059 O\n0.187850 0.187850 0.575162 O\n0.575162 0.187850 0.187850 O\n",
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"formula_full": "Mg1 Sc4 Si4 O14",
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{
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"structure_string": "Cr4 O4 F4\n1.0\n0.000000 3.048021 0.000000\n-0.000001 0.000000 13.573826\n3.949942 0.000000 0.000000\nCr O F\n4 4 4\ndirect\n0.250001 0.564829 0.250002 Cr\n0.749997 0.435177 0.749999 Cr\n0.250003 0.064824 0.249995 Cr\n0.749998 0.935175 0.750001 Cr\n0.750001 0.466207 0.250000 O\n0.750000 0.966207 0.250001 O\n0.250000 0.033793 0.750000 O\n0.250000 0.533791 0.750001 O\n0.750001 0.157566 0.250001 F\n0.750000 0.657575 0.250000 F\n0.250000 0.342423 0.750000 F\n0.250000 0.842433 0.750000 F\n",
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"density": 3.535794000583721,
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"formula_full": "Cr4 O4 F4",
"formula_reduced": "CrOF",
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"updated_at": "2021-11-28T01:34:36.539000Z",
"spacegroup": 59
},
{
"id": "mp-754028",
"created_at": "2022-09-04T14:39:32.010618Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n-2.695326 -1.223761 -4.505165\n-2.352334 5.580067 -0.108441\n4.910421 4.601636 -4.187741\nLi Fe C O\n4 2 4 12\ndirect\n0.249999 0.249993 0.250003 Li\n0.749998 0.749992 0.750003 Li\n0.749997 0.249994 0.250003 Li\n0.249999 0.749993 0.750003 Li\n0.500000 0.499998 0.500002 Fe\n0.999998 0.000000 0.000002 Fe\n0.499999 0.678836 0.080541 C\n0.999999 0.178839 0.580540 C\n0.000000 0.821157 0.419462 C\n0.500000 0.321160 0.919461 C\n0.500002 0.505448 0.228222 O\n0.000002 0.005445 0.728221 O\n0.000001 0.994555 0.271780 O\n0.500001 0.494552 0.771779 O\n0.708594 0.755374 0.005340 O\n0.208595 0.255370 0.505345 O\n0.291407 0.755373 0.005341 O\n0.791406 0.255370 0.505346 O\n0.208594 0.744629 0.494654 O\n0.708594 0.244625 0.994660 O\n0.791402 0.744629 0.494654 O\n0.291403 0.244625 0.994659 O\n",
"nsites": 22,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.5558369708626603,
"density_atomic": 0.08922916993673906,
"volume": 246.55614319395073,
"volume_molar": 6.749071816166761,
"formula_full": "Li4 Fe2 C4 O12",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -163.45782922,
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"spacegroup": 12
},
{
"id": "mp-23879",
"created_at": "2022-09-04T14:39:16.973822Z",
"structure_string": "Ca1 H2 O2\n1.0\n1.809817 -3.134695 0.000000\n1.809817 3.134695 0.000000\n0.000000 0.000000 4.933917\nCa H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.569104 H\n0.333333 0.666667 0.430896 H\n0.666667 0.333333 0.766551 O\n0.333333 0.666667 0.233449 O\n",
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"elements": [
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],
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"volume": 55.98243564520848,
"volume_molar": 6.742682150861738,
"formula_full": "Ca1 H2 O2",
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"updated_at": "2021-11-28T01:34:26.295000Z",
"spacegroup": 164
},
{
"id": "mp-1040952",
"created_at": "2022-09-04T14:39:39.432249Z",
"structure_string": "Ti4 P8 O28\n1.0\n8.693027 0.000000 0.000000\n0.000000 6.900176 0.000000\n0.000000 2.635298 9.258780\nTi P O\n4 8 28\ndirect\n0.077749 0.701202 0.200171 Ti\n0.422251 0.701202 0.700171 Ti\n0.577749 0.298798 0.299829 Ti\n0.922251 0.298798 0.799829 Ti\n0.717116 0.526300 0.536931 P\n0.249136 0.106350 0.232351 P\n0.749136 0.893650 0.267649 P\n0.250864 0.106350 0.732351 P\n0.782884 0.526300 0.036931 P\n0.750864 0.893650 0.767649 P\n0.217116 0.473700 0.963069 P\n0.282884 0.473700 0.463069 P\n0.128189 0.532630 0.378868 O\n0.237274 0.259418 0.069655 O\n0.272051 0.899344 0.697468 O\n0.077029 0.123369 0.771456 O\n0.871811 0.467370 0.621132 O\n0.762726 0.740582 0.930345 O\n0.191221 0.629655 0.047961 O\n0.910796 0.537403 0.142384 O\n0.577029 0.876631 0.728544 O\n0.691221 0.370345 0.452039 O\n0.371811 0.532630 0.878868 O\n0.862656 0.847389 0.667429 O\n0.628189 0.467370 0.121132 O\n0.727949 0.100656 0.302532 O\n0.410796 0.462597 0.357616 O\n0.808779 0.370345 0.952039 O\n0.922971 0.876631 0.228544 O\n0.227949 0.899344 0.197468 O\n0.137344 0.152611 0.332571 O\n0.589204 0.537403 0.642384 O\n0.262726 0.259418 0.569655 O\n0.308779 0.629655 0.547961 O\n0.089204 0.462597 0.857616 O\n0.422971 0.123369 0.271456 O\n0.737274 0.740582 0.430345 O\n0.637344 0.847389 0.167429 O\n0.772051 0.100656 0.802532 O\n0.362656 0.152611 0.832571 O\n",
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"density": 2.6528083959080697,
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"volume": 555.3732549178308,
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"formula_full": "Ti4 P8 O28",
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"energy": -326.8000862,
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},
{
"id": "mp-1210031",
"created_at": "2022-09-04T14:41:50.532890Z",
"structure_string": "Na4 Sr4 Ga4 F24\n1.0\n5.446894 0.000000 0.000000\n0.000000 9.377026 0.000000\n0.000000 0.000000 10.482643\nNa Sr Ga F\n4 4 4 24\ndirect\n0.043833 0.646373 0.082971 Na\n0.456167 0.353627 0.582971 Na\n0.956167 0.146373 0.417029 Na\n0.543833 0.853627 0.917029 Na\n0.505539 0.314482 0.177497 Sr\n0.994461 0.685518 0.677497 Sr\n0.494461 0.814482 0.322503 Sr\n0.005539 0.185518 0.822503 Sr\n0.036828 0.000890 0.126338 Ga\n0.463172 0.999110 0.626338 Ga\n0.963172 0.500890 0.373662 Ga\n0.536828 0.499110 0.873662 Ga\n0.213527 0.141032 0.586578 F\n0.286473 0.858968 0.086578 F\n0.786473 0.641032 0.913422 F\n0.713527 0.358968 0.413422 F\n0.208474 0.620759 0.296931 F\n0.291526 0.379241 0.796931 F\n0.791526 0.120759 0.203069 F\n0.708474 0.879241 0.703069 F\n0.216764 0.157655 0.048906 F\n0.283236 0.842345 0.548906 F\n0.783236 0.657655 0.451094 F\n0.716764 0.342345 0.951094 F\n0.155449 0.339818 0.318048 F\n0.344551 0.660182 0.818048 F\n0.844551 0.839818 0.181952 F\n0.655449 0.160182 0.681952 F\n0.362595 0.504283 0.032120 F\n0.137405 0.495717 0.532120 F\n0.637405 0.004283 0.467880 F\n0.862595 0.995717 0.967880 F\n0.217676 0.021675 0.282844 F\n0.282324 0.978325 0.782844 F\n0.782324 0.521675 0.217156 F\n0.717676 0.478325 0.717156 F\n",
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"formula_full": "Na4 Sr4 Ga4 F24",
"formula_reduced": "NaSrGaF6",
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{
"id": "mp-1202621",
"created_at": "2022-09-04T14:48:30.780244Z",
"structure_string": "K12 B4 P12 H12 O48\n1.0\n3.795863 12.702424 0.000000\n-3.795863 12.702424 0.000000\n0.000000 6.959964 12.615178\nK B P H O\n12 4 12 12 48\ndirect\n0.725690 0.739089 0.588365 K\n0.260911 0.274310 0.911635 K\n0.274310 0.260911 0.411635 K\n0.739089 0.725690 0.088365 K\n0.998822 0.904526 0.155325 K\n0.095474 0.001178 0.344675 K\n0.001178 0.095474 0.844675 K\n0.904526 0.998822 0.655325 K\n0.790839 0.421202 0.038631 K\n0.578798 0.209161 0.461369 K\n0.209161 0.578798 0.961369 K\n0.421202 0.790839 0.538631 K\n0.100499 0.560317 0.660728 B\n0.439683 0.899501 0.839272 B\n0.899501 0.439683 0.339272 B\n0.560317 0.100499 0.160728 B\n0.734228 0.780635 0.311658 P\n0.219365 0.265772 0.188342 P\n0.265772 0.219365 0.688342 P\n0.780635 0.734228 0.811658 P\n0.025505 0.761069 0.458144 P\n0.238931 0.974495 0.041856 P\n0.974495 0.238931 0.541856 P\n0.761069 0.025505 0.958144 P\n0.675104 0.477021 0.304529 P\n0.522979 0.324896 0.195471 P\n0.324896 0.522979 0.695471 P\n0.477021 0.675104 0.804529 P\n0.528320 0.561588 0.965148 H\n0.438412 0.471680 0.534852 H\n0.471680 0.438412 0.034852 H\n0.561588 0.528320 0.465148 H\n0.908938 0.731261 0.366312 H\n0.268739 0.091062 0.133688 H\n0.091062 0.268739 0.633688 H\n0.731261 0.908938 0.866312 H\n0.269666 0.580627 0.334253 H\n0.419373 0.730334 0.165747 H\n0.730334 0.419373 0.665747 H\n0.580627 0.269666 0.834253 H\n0.610962 0.519256 0.897442 O\n0.480744 0.389038 0.602558 O\n0.389038 0.480744 0.102558 O\n0.519256 0.610962 0.397442 O\n0.919591 0.934799 0.991867 O\n0.065201 0.080409 0.508133 O\n0.080409 0.065201 0.008133 O\n0.934799 0.919591 0.491867 O\n0.922565 0.669162 0.327298 O\n0.330838 0.077435 0.172702 O\n0.077435 0.330838 0.672702 O\n0.669162 0.922565 0.827298 O\n0.887705 0.579504 0.900984 O\n0.420496 0.112295 0.599016 O\n0.112295 0.420496 0.099016 O\n0.579504 0.887705 0.400984 O\n0.187511 0.696490 0.360827 O\n0.303510 0.812489 0.139173 O\n0.812489 0.303510 0.639173 O\n0.696490 0.187511 0.860827 O\n0.718247 0.319309 0.337899 O\n0.680691 0.281753 0.162101 O\n0.281753 0.680691 0.662101 O\n0.319309 0.718247 0.837899 O\n0.900042 0.691335 0.697599 O\n0.308665 0.099958 0.802401 O\n0.099958 0.308665 0.302401 O\n0.691335 0.900042 0.197599 O\n0.780678 0.635293 0.294983 O\n0.364707 0.219322 0.205017 O\n0.219322 0.364707 0.705017 O\n0.635293 0.780678 0.794983 O\n0.137297 0.577314 0.544528 O\n0.422686 0.862703 0.955472 O\n0.862703 0.422686 0.455472 O\n0.577314 0.137297 0.044528 O\n0.857993 0.391608 0.301919 O\n0.608392 0.142007 0.198081 O\n0.142007 0.608392 0.698081 O\n0.391608 0.857993 0.801919 O\n0.609497 0.597900 0.701865 O\n0.402100 0.390503 0.798135 O\n0.390503 0.402100 0.298135 O\n0.597900 0.609497 0.201865 O\n0.810898 0.890379 0.926432 O\n0.109621 0.189102 0.573568 O\n0.189102 0.109621 0.073568 O\n0.890379 0.810898 0.426432 O\n",
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"formula_full": "K12 B4 P12 H12 O48",
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{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
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{
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"structure_string": "Hg2 C4 O8\n1.0\n5.350504 0.000000 0.000000\n0.000000 5.111175 0.000000\n0.000000 2.173630 6.415084\nHg C O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.127492 0.950796 0.467895 C\n0.627492 0.049204 0.032105 C\n0.372508 0.950796 0.967895 C\n0.872508 0.049204 0.532105 C\n0.761897 0.887917 0.166067 O\n0.261897 0.112083 0.333933 O\n0.238103 0.112083 0.833933 O\n0.738103 0.887917 0.666067 O\n0.326503 0.692738 0.069059 O\n0.826503 0.307262 0.430941 O\n0.673497 0.307262 0.930941 O\n0.173497 0.692738 0.569059 O\n",
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],
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"formula_full": "Hg2 C4 O8",
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"updated_at": "2021-11-28T01:34:31.265000Z",
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},
{
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"created_at": "2022-09-04T14:39:12.714791Z",
"structure_string": "Ca1 Tl6 Si2 O7\n1.0\n-0.076369 -0.015038 -4.850208\n-10.256206 0.057893 -0.150375\n-5.234774 8.258834 -0.049377\nCa Tl Si O\n1 6 2 7\ndirect\n0.252910 0.468286 0.454663 Ca\n0.787495 0.811391 0.391089 Tl\n0.708290 0.826255 0.736831 Tl\n0.777111 0.404908 0.904433 Tl\n0.093561 0.089599 0.663118 Tl\n0.205227 0.153824 0.264685 Tl\n0.186614 0.621609 0.058111 Tl\n0.293400 0.697687 0.650897 Si\n0.711072 0.349618 0.324280 Si\n0.143123 0.871897 0.570172 O\n0.187286 0.575624 0.837732 O\n0.236565 0.633449 0.532698 O\n0.825616 0.166404 0.424174 O\n0.814198 0.441710 0.132762 O\n0.795098 0.438172 0.418256 O\n0.368432 0.347253 0.326544 O\n",
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},
{
"id": "mp-1520172",
"created_at": "2022-09-04T14:48:28.332386Z",
"structure_string": "Ba2 Ca1 Cr1 O6\n1.0\n-0.000000 -4.153876 -4.153876\n4.153876 -0.000000 -4.153876\n4.153876 -4.153876 0.000000\nBa Ca Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Cr\n0.724404 0.275596 0.275596 O\n0.275596 0.724404 0.724404 O\n0.724404 0.275596 0.724404 O\n0.275596 0.724404 0.275596 O\n0.724404 0.724404 0.275596 O\n0.275596 0.275596 0.724404 O\n",
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"elements": [
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],
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"density": 5.360200225069144,
"density_atomic": 0.06976047360428356,
"volume": 143.34765065852366,
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"formula_full": "Ba2 Ca1 Cr1 O6",
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},
{
"id": "mp-1245106",
"created_at": "2022-09-04T14:43:06.420433Z",
"structure_string": "Ga50 N50\n1.0\n13.065670 0.382969 -0.419390\n0.357163 15.257862 0.073059\n-0.444521 0.060005 12.365285\nGa N\n50 50\ndirect\n0.819108 0.572695 0.329793 Ga\n0.142659 0.905063 0.619005 Ga\n0.203424 0.746857 0.363621 Ga\n0.064351 0.643047 0.994680 Ga\n0.926091 0.030527 0.649228 Ga\n0.623887 0.732197 0.074119 Ga\n0.102504 0.900309 0.413867 Ga\n0.004060 0.872610 0.759097 Ga\n0.336640 0.063701 0.318770 Ga\n0.999176 0.661068 0.184784 Ga\n0.854448 0.519182 0.543483 Ga\n0.192838 0.966765 0.811526 Ga\n0.687394 0.906278 0.013441 Ga\n0.801516 0.897687 0.694944 Ga\n0.906041 0.742975 0.365408 Ga\n0.523458 0.646539 0.567862 Ga\n0.243222 0.619689 0.503424 Ga\n0.506657 0.290057 0.583254 Ga\n0.748621 0.054658 0.772641 Ga\n0.376044 0.777181 0.174142 Ga\n0.037674 0.754340 0.541619 Ga\n0.467865 0.630788 0.881417 Ga\n0.764829 0.650708 0.968066 Ga\n0.569863 0.792385 0.253529 Ga\n0.743154 0.639426 0.633398 Ga\n0.226063 0.588187 0.252367 Ga\n0.892555 0.733101 0.690989 Ga\n0.949850 0.047725 0.238182 Ga\n0.423068 0.191290 0.427794 Ga\n0.137805 0.107058 0.284185 Ga\n0.485689 0.481350 0.030043 Ga\n0.046038 0.378862 0.606257 Ga\n0.257957 0.601367 0.031432 Ga\n0.720001 0.786114 0.810753 Ga\n0.939088 0.763100 0.903720 Ga\n0.132887 0.867937 0.975216 Ga\n0.594575 0.956008 0.820644 Ga\n0.004635 0.882012 0.219769 Ga\n0.708792 0.720450 0.393857 Ga\n0.490396 0.886468 0.042574 Ga\n0.446348 0.931864 0.243053 Ga\n0.242796 0.462832 0.416538 Ga\n0.536519 0.783277 0.869775 Ga\n0.393967 0.918153 0.849383 Ga\n0.234690 0.267493 0.357553 Ga\n0.642868 0.601787 0.802940 Ga\n0.238476 0.906562 0.254377 Ga\n0.055690 0.558019 0.433794 Ga\n0.833182 0.794288 0.075303 Ga\n0.182659 0.745571 0.140970 Ga\n0.943830 0.241004 0.447453 N\n0.923487 0.777763 0.208121 N\n0.142268 0.161501 0.572177 N\n0.342861 0.115963 0.117023 N\n0.744304 0.320041 0.183206 N\n0.402098 0.851145 0.499295 N\n0.160803 0.581270 0.763428 N\n0.317620 0.333694 0.696021 N\n0.950520 0.231323 0.068626 N\n0.675658 0.374590 0.854591 N\n0.374279 0.828354 0.577623 N\n0.989048 0.480797 0.528253 N\n0.530640 0.365061 0.366071 N\n0.185136 0.186086 0.502178 N\n0.711210 0.388017 0.193354 N\n0.388755 0.125300 0.584810 N\n0.130140 0.876219 0.136713 N\n0.571795 0.952685 0.561456 N\n0.025199 0.415068 0.151514 N\n0.535103 0.216619 0.926545 N\n0.268686 0.284680 0.731486 N\n0.163428 0.508956 0.750117 N\n0.821306 0.998956 0.392590 N\n0.550718 0.412544 0.432176 N\n0.384584 0.571661 0.972632 N\n0.915683 0.477578 0.879171 N\n0.591476 0.122268 0.183543 N\n0.906720 0.450964 0.795477 N\n0.959050 0.247709 0.360154 N\n0.740622 0.294648 0.539997 N\n0.726841 0.230657 0.499740 N\n0.341975 0.327718 0.064717 N\n0.931796 0.232198 0.979502 N\n0.122552 0.304119 0.904434 N\n0.955004 0.035364 0.947463 N\n0.640560 0.144378 0.254122 N\n0.899738 0.022079 0.010028 N\n0.516435 0.597075 0.295690 N\n0.330466 0.097485 0.030005 N\n0.129782 0.374075 0.927109 N\n0.967862 0.416223 0.214207 N\n0.729066 0.340432 0.917156 N\n0.455565 0.211672 0.889856 N\n0.757998 0.952416 0.390190 N\n0.286537 0.331182 0.129323 N\n0.649666 0.683968 0.518158 N\n0.571034 0.000489 0.492519 N\n0.465675 0.548140 0.255793 N\n0.957739 0.615532 0.323269 N\n0.390726 0.098478 0.670515 N\n",
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],
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"volume": 2460.456828176377,
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"formula_full": "Ga50 N50",
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}
]
}