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{
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"elements": [
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},
{
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"created_at": "2022-09-04T14:44:26.125624Z",
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{
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"created_at": "2022-09-04T14:43:20.760570Z",
"structure_string": "Ca32 Mn32 O84\n1.0\n10.958182 -0.043554 -0.162896\n-0.057323 15.428112 -0.001474\n-0.158755 0.000975 10.942040\nCa Mn O\n32 32 84\ndirect\n0.997849 0.111256 0.511144 Ca\n0.999485 0.110242 0.006496 Ca\n0.008412 0.621525 0.511419 Ca\n0.019145 0.620449 0.993032 Ca\n0.544569 0.126953 0.473532 Ca\n0.542498 0.129621 0.983932 Ca\n0.529026 0.628122 0.511623 Ca\n0.532402 0.622308 0.973955 Ca\n0.509833 0.386820 0.983279 Ca\n0.502146 0.379145 0.507839 Ca\n0.516493 0.860760 0.981772 Ca\n0.491514 0.867778 0.508226 Ca\n0.964404 0.385340 0.006263 Ca\n0.960644 0.385084 0.500734 Ca\n0.958628 0.881387 0.000977 Ca\n0.967460 0.873641 0.513496 Ca\n0.235606 0.391453 0.251973 Ca\n0.236236 0.398189 0.774900 Ca\n0.231461 0.890832 0.269673 Ca\n0.220079 0.874003 0.736341 Ca\n0.751851 0.379740 0.252820 Ca\n0.736123 0.382475 0.752804 Ca\n0.760425 0.869810 0.255591 Ca\n0.738855 0.867892 0.750264 Ca\n0.226419 0.118786 0.239252 Ca\n0.223814 0.114907 0.744539 Ca\n0.238098 0.624859 0.261783 Ca\n0.265270 0.628692 0.740564 Ca\n0.782544 0.122981 0.254132 Ca\n0.782906 0.123607 0.752480 Ca\n0.782851 0.620261 0.255238 Ca\n0.773780 0.622544 0.758661 Ca\n0.993722 0.995949 0.254896 Mn\n0.992774 0.994181 0.755418 Mn\n0.003002 0.500747 0.251330 Mn\n0.997979 0.499219 0.754931 Mn\n0.506154 0.985217 0.230683 Mn\n0.507422 0.994628 0.732413 Mn\n0.506857 0.489997 0.244384 Mn\n0.495165 0.500839 0.749103 Mn\n0.243140 0.997244 0.014618 Mn\n0.239757 0.004242 0.514252 Mn\n0.254873 0.508168 0.010094 Mn\n0.238272 0.494611 0.511341 Mn\n0.741864 0.001142 0.996047 Mn\n0.745029 0.998442 0.495237 Mn\n0.751505 0.502597 0.001534 Mn\n0.745332 0.502240 0.504066 Mn\n0.268254 0.239233 0.957620 Mn\n0.267538 0.243398 0.452179 Mn\n0.261512 0.755337 0.978249 Mn\n0.248040 0.752021 0.498208 Mn\n0.754766 0.249182 0.004602 Mn\n0.757214 0.248431 0.503185 Mn\n0.754527 0.746208 0.000800 Mn\n0.752536 0.745710 0.505382 Mn\n0.994696 0.253474 0.257948 Mn\n0.994461 0.256095 0.764899 Mn\n0.997817 0.750820 0.263896 Mn\n0.997247 0.750110 0.750385 Mn\n0.512978 0.252365 0.248942 Mn\n0.515694 0.247587 0.749486 Mn\n0.519560 0.749983 0.261803 Mn\n0.502554 0.747493 0.746126 Mn\n0.098856 0.771310 0.608877 O\n0.583400 0.260500 0.087307 O\n0.582658 0.252841 0.591728 O\n0.596732 0.756132 0.107636 O\n0.601368 0.761576 0.600833 O\n0.398672 0.184285 0.344772 O\n0.402023 0.188682 0.849363 O\n0.406805 0.698475 0.361345 O\n0.409491 0.732358 0.896031 O\n0.911727 0.237142 0.420499 O\n0.910389 0.236122 0.925157 O\n0.894341 0.729197 0.407683 O\n0.898763 0.731957 0.902809 O\n0.165004 0.252834 0.293715 O\n0.166877 0.251699 0.809909 O\n0.160938 0.751175 0.335356 O\n0.146056 0.739256 0.850008 O\n0.658717 0.226365 0.352543 O\n0.660283 0.226069 0.850178 O\n0.659442 0.721882 0.352529 O\n0.649595 0.728611 0.853825 O\n0.354880 0.766420 0.643505 O\n0.847343 0.270809 0.155801 O\n0.853248 0.274380 0.656770 O\n0.866356 0.770843 0.141629 O\n0.850892 0.769559 0.648548 O\n0.355347 0.511516 0.166272 O\n0.349414 0.490230 0.647705 O\n0.348175 0.006953 0.165534 O\n0.347497 0.001438 0.663584 O\n0.858221 0.484072 0.145519 O\n0.854568 0.479356 0.646693 O\n0.847611 0.980669 0.143177 O\n0.846699 0.979832 0.644593 O\n0.147669 0.014417 0.363400 O\n0.151842 0.002728 0.863908 O\n0.150049 0.508130 0.356366 O\n0.148927 0.523975 0.861463 O\n0.633629 0.023616 0.338690 O\n0.632175 0.032001 0.843312 O\n0.623770 0.525148 0.365697 O\n0.642362 0.515293 0.857145 O\n0.395056 0.514650 0.902591 O\n0.887750 0.016469 0.391860 O\n0.886609 0.013949 0.895320 O\n0.891732 0.517986 0.390622 O\n0.893274 0.517648 0.898171 O\n0.111558 0.477350 0.106759 O\n0.097187 0.473114 0.616891 O\n0.096043 0.974338 0.118947 O\n0.094796 0.980308 0.618663 O\n0.611075 0.488429 0.106742 O\n0.599843 0.485700 0.612201 O\n0.585248 0.991864 0.077034 O\n0.588383 0.995453 0.578007 O\n0.997386 0.377720 0.286020 O\n0.010028 0.378886 0.800545 O\n0.994963 0.873699 0.296391 O\n0.997609 0.872160 0.792031 O\n0.471395 0.374690 0.291211 O\n0.487810 0.370887 0.770072 O\n0.472306 0.871343 0.290207 O\n0.515985 0.873766 0.774078 O\n0.486467 0.624888 0.719755 O\n0.999090 0.128131 0.217707 O\n0.999901 0.129181 0.726794 O\n0.007892 0.627799 0.216561 O\n0.990324 0.624103 0.718977 O\n0.223999 0.129293 0.024061 O\n0.221933 0.132767 0.535326 O\n0.231445 0.651533 0.054572 O\n0.230235 0.624266 0.523304 O\n0.748221 0.125301 0.040898 O\n0.754097 0.124462 0.537459 O\n0.745376 0.624418 0.039769 O\n0.745405 0.624080 0.545694 O\n0.283823 0.371648 0.474137 O\n0.293740 0.355815 0.992154 O\n0.280332 0.884083 0.475406 O\n0.294686 0.875886 0.999106 O\n0.742722 0.375594 0.466780 O\n0.748241 0.375554 0.967972 O\n0.744607 0.873125 0.464686 O\n0.741254 0.874029 0.965934 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9365521476852456,
"density_atomic": 0.08002251811190383,
"volume": 1849.4794151945603,
"volume_molar": 7.525557683124408,
"formula_full": "Ca32 Mn32 O84",
"formula_reduced": "Ca8Mn8O21",
"formula_anonymous": "A8B8C21",
"energy": -1146.21582631,
"energy_per_atom": -7.744701529121622,
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"energy_uncorrected": -1035.13182631,
"band_gap": 0.0,
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"total_magnetization": 119.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.868000Z",
"spacegroup": 1
},
{
"id": "mp-557587",
"created_at": "2022-09-04T14:43:11.486889Z",
"structure_string": "Nd16 Ti36 O96\n1.0\n0.000000 7.310731 17.809671\n7.069146 0.000000 17.809671\n7.069146 7.310731 0.000000\nNd Ti O\n16 36 96\ndirect\n0.498264 0.509187 0.799428 Nd\n0.751736 0.740813 0.450572 Nd\n0.357314 0.357314 0.642686 Nd\n0.799428 0.193121 0.498264 Nd\n0.193121 0.799428 0.509187 Nd\n0.740813 0.751736 0.056879 Nd\n0.128760 0.128760 0.871240 Nd\n0.056879 0.450572 0.740813 Nd\n0.607314 0.607314 0.892686 Nd\n0.642686 0.642686 0.357314 Nd\n0.378760 0.378760 0.121240 Nd\n0.509187 0.498264 0.193121 Nd\n0.892686 0.892686 0.607314 Nd\n0.871240 0.871240 0.128760 Nd\n0.450572 0.056879 0.751736 Nd\n0.121240 0.121240 0.378760 Nd\n0.620790 0.053631 0.440579 Ti\n0.440579 0.885000 0.620790 Ti\n0.629210 0.196369 0.809421 Ti\n0.050926 0.541012 0.185549 Ti\n0.708988 0.199074 0.027487 Ti\n0.911310 0.429018 0.587431 Ti\n0.938573 0.980499 0.808789 Ti\n0.185549 0.222513 0.050926 Ti\n0.027487 0.064451 0.708988 Ti\n0.338690 0.820982 0.662569 Ti\n0.053631 0.620790 0.885000 Ti\n0.544890 0.544890 0.455110 Ti\n0.980499 0.938573 0.272139 Ti\n0.662569 0.177759 0.338690 Ti\n0.808789 0.272139 0.938573 Ti\n0.455110 0.455110 0.544890 Ti\n0.885000 0.440579 0.053631 Ti\n0.072241 0.587431 0.429018 Ti\n0.820982 0.338690 0.177759 Ti\n0.199074 0.708988 0.064451 Ti\n0.196369 0.629210 0.365000 Ti\n0.541012 0.050926 0.222513 Ti\n0.705110 0.705110 0.794890 Ti\n0.809421 0.365000 0.629211 Ti\n0.311427 0.269501 0.441211 Ti\n0.429018 0.911310 0.072241 Ti\n0.587431 0.072241 0.911310 Ti\n0.794890 0.794890 0.705110 Ti\n0.272139 0.808789 0.980499 Ti\n0.365000 0.809421 0.196369 Ti\n0.269501 0.311427 0.977861 Ti\n0.222513 0.185549 0.541012 Ti\n0.177759 0.662569 0.820982 Ti\n0.977861 0.441211 0.269501 Ti\n0.441211 0.977861 0.311427 Ti\n0.064451 0.027487 0.199074 Ti\n0.985237 0.018663 0.344983 O\n0.494603 0.670824 0.320649 O\n0.772937 0.467084 0.212405 O\n0.857311 0.561676 0.652325 O\n0.168703 0.985960 0.571307 O\n0.264040 0.081297 0.975969 O\n0.424897 0.707679 0.826550 O\n0.825103 0.542321 0.423450 O\n0.170640 0.916440 0.826092 O\n0.423450 0.209126 0.825103 O\n0.467084 0.772937 0.547573 O\n0.755397 0.579176 0.929351 O\n0.584970 0.313317 0.883670 O\n0.826550 0.040874 0.424897 O\n0.031956 0.366330 0.936683 O\n0.547573 0.212405 0.467084 O\n0.797262 0.047389 0.953206 O\n0.163173 0.423908 0.333560 O\n0.579176 0.755397 0.736077 O\n0.212405 0.547573 0.772937 O\n0.419056 0.689828 0.096125 O\n0.320649 0.513923 0.494603 O\n0.202143 0.953206 0.047389 O\n0.732488 0.024117 0.301486 O\n0.883670 0.218044 0.584970 O\n0.209126 0.423450 0.542321 O\n0.024117 0.732488 0.941909 O\n0.975969 0.678693 0.264040 O\n0.018663 0.985237 0.651117 O\n0.916440 0.170640 0.086827 O\n0.308091 0.948514 0.225883 O\n0.953206 0.202143 0.797262 O\n0.782916 0.477063 0.702427 O\n0.344983 0.651117 0.985237 O\n0.707679 0.424897 0.040874 O\n0.665030 0.936683 0.366330 O\n0.542321 0.825103 0.209126 O\n0.333560 0.079360 0.163173 O\n0.455009 0.153875 0.560172 O\n0.517512 0.225883 0.948514 O\n0.826092 0.086827 0.170640 O\n0.830944 0.560172 0.153875 O\n0.837950 0.662050 0.837950 O\n0.985960 0.168703 0.274031 O\n0.652325 0.928688 0.857311 O\n0.231337 0.264763 0.598883 O\n0.670824 0.494603 0.513923 O\n0.873900 0.126100 0.873900 O\n0.123900 0.376100 0.123900 O\n0.477063 0.782916 0.037595 O\n0.794991 0.096125 0.689828 O\n0.598883 0.905017 0.231337 O\n0.079360 0.333560 0.423908 O\n0.366330 0.031956 0.665030 O\n0.948514 0.308091 0.517512 O\n0.086827 0.826092 0.916440 O\n0.928688 0.652325 0.561676 O\n0.047389 0.797262 0.202143 O\n0.587950 0.412050 0.587950 O\n0.941909 0.301486 0.024117 O\n0.392689 0.688324 0.597675 O\n0.376100 0.123900 0.376100 O\n0.651117 0.344983 0.018663 O\n0.296794 0.047857 0.452738 O\n0.047857 0.296794 0.202611 O\n0.736077 0.929351 0.579176 O\n0.560172 0.830944 0.455009 O\n0.513923 0.320649 0.670824 O\n0.561676 0.857311 0.928688 O\n0.905017 0.598883 0.264763 O\n0.678693 0.975969 0.081297 O\n0.313317 0.584970 0.218044 O\n0.936683 0.665030 0.031956 O\n0.126100 0.873900 0.126100 O\n0.662050 0.837950 0.662050 O\n0.301486 0.941909 0.732488 O\n0.702427 0.037595 0.782916 O\n0.218044 0.883670 0.313317 O\n0.264763 0.231337 0.905017 O\n0.081297 0.264040 0.678693 O\n0.037595 0.702427 0.477063 O\n0.929351 0.736077 0.755397 O\n0.689828 0.419056 0.794991 O\n0.423908 0.163173 0.079360 O\n0.412050 0.587950 0.412050 O\n0.096125 0.794991 0.419056 O\n0.225882 0.517512 0.308091 O\n0.452738 0.202611 0.296794 O\n0.040874 0.826550 0.707679 O\n0.688324 0.392689 0.321312 O\n0.274031 0.571307 0.985960 O\n0.597675 0.321312 0.392689 O\n0.202611 0.452738 0.047857 O\n0.321312 0.597675 0.688324 O\n0.153875 0.455009 0.830944 O\n0.571307 0.274031 0.168703 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 5.021792113679206,
"density_atomic": 0.08039852244997062,
"volume": 1840.8298497288379,
"volume_molar": 7.490362479916696,
"formula_full": "Nd16 Ti36 O96",
"formula_reduced": "Nd4Ti9O24",
"formula_anonymous": "A4B9C24",
"energy": -1372.62260895,
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"is_stable": null,
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"energy_uncorrected": -1306.67060895,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.779000Z",
"spacegroup": 70
},
{
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{
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"elements": [
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],
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"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
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"updated_at": "2021-11-28T01:37:14.938000Z",
"spacegroup": 43
},
{
"id": "mp-677416",
"created_at": "2022-09-04T14:46:40.030103Z",
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],
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"formula_full": "Na10 Mg10 In6 S24 O96",
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}
]
}