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{
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{
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{
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{
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"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.271317 0.000000 0.000000\n0.043552 9.125378 0.000000\n0.138538 0.076231 10.179411\nLi Fe B O\n4 8 8 24\ndirect\n0.659253 0.988979 0.844348 Li\n0.342625 0.006101 0.127791 Li\n0.148224 0.513435 0.334349 Li\n0.154697 0.489599 0.832096 Li\n0.838611 0.827025 0.122837 Fe\n0.159355 0.847970 0.373172 Fe\n0.663508 0.654583 0.870523 Fe\n0.350220 0.672028 0.617940 Fe\n0.658879 0.324553 0.367150 Fe\n0.845004 0.170928 0.623745 Fe\n0.344933 0.342822 0.116291 Fe\n0.160029 0.157599 0.872669 Fe\n0.846542 0.834525 0.626257 B\n0.661712 0.655622 0.367498 B\n0.167441 0.829738 0.873797 B\n0.337512 0.677160 0.124773 B\n0.659186 0.332048 0.867352 B\n0.339174 0.332608 0.623289 B\n0.843869 0.156166 0.124902 B\n0.168033 0.177584 0.367134 B\n0.755667 0.971830 0.650470 O\n0.913208 0.826943 0.915726 O\n0.307062 0.955404 0.884531 O\n0.790899 0.777808 0.318663 O\n0.697627 0.713921 0.659128 O\n0.204544 0.807552 0.154428 O\n0.088172 0.813299 0.574667 O\n0.580417 0.691206 0.072715 O\n0.781261 0.521533 0.367482 O\n0.410866 0.668557 0.415777 O\n0.275047 0.700049 0.822935 O\n0.805057 0.454422 0.868272 O\n0.230077 0.545360 0.148064 O\n0.710042 0.275423 0.175996 O\n0.575950 0.304593 0.566624 O\n0.255038 0.472530 0.641963 O\n0.403986 0.335400 0.906588 O\n0.926262 0.188664 0.426493 O\n0.766185 0.197494 0.825251 O\n0.290062 0.311491 0.337894 O\n0.191585 0.215704 0.666246 O\n0.715131 0.024746 0.113071 O\n0.094246 0.168349 0.083429 O\n0.273496 0.047865 0.336804 O\n",
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"formula_full": "Li4 Fe8 B8 O24",
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{
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"structure_string": "Nd2 B4 C4\n1.0\n5.395505 0.000000 0.000000\n0.000000 5.395505 0.000000\n0.000000 0.000000 3.824147\nNd B C\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.137920 0.637920 0.500000 B\n0.637920 0.862080 0.500000 B\n0.862080 0.362080 0.500000 B\n0.362080 0.137920 0.500000 B\n0.839328 0.660672 0.500000 C\n0.339328 0.839328 0.500000 C\n0.660672 0.160672 0.500000 C\n0.160672 0.339328 0.500000 C\n",
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{
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"structure_string": "Zn8 B4 O16\n1.0\n3.215629 0.000000 0.000000\n0.000000 9.342047 0.000000\n0.000000 0.000000 9.464171\nZn B O\n8 4 16\ndirect\n0.250000 0.070202 0.120592 Zn\n0.750000 0.929798 0.879408 Zn\n0.750000 0.570202 0.379408 Zn\n0.250000 0.429798 0.620592 Zn\n0.250000 0.691395 0.104647 Zn\n0.750000 0.308605 0.895353 Zn\n0.750000 0.191395 0.395353 Zn\n0.250000 0.808605 0.604647 Zn\n0.250000 0.376858 0.163889 B\n0.750000 0.623142 0.836111 B\n0.750000 0.876858 0.336111 B\n0.250000 0.123142 0.663889 B\n0.250000 0.251050 0.242659 O\n0.750000 0.748950 0.757341 O\n0.750000 0.751050 0.257341 O\n0.250000 0.248950 0.742659 O\n0.250000 0.509385 0.230190 O\n0.750000 0.490615 0.769810 O\n0.750000 0.009385 0.269810 O\n0.250000 0.990615 0.730190 O\n0.250000 0.370845 0.019031 O\n0.750000 0.629155 0.980969 O\n0.750000 0.870845 0.480969 O\n0.250000 0.129155 0.519031 O\n0.250000 0.615499 0.511688 O\n0.750000 0.384501 0.488312 O\n0.750000 0.115499 0.988312 O\n0.250000 0.884501 0.011688 O\n",
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{
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"structure_string": "Ba2 Ca2 Nd1 Ti2 Cu2 O12\n1.0\n-1.974334 1.974334 17.830569\n1.974334 -1.974334 17.830569\n1.974334 1.974334 -17.830569\nBa Ca Nd Ti Cu O\n2 2 1 2 2 12\ndirect\n0.392313 0.392313 0.000000 Ba\n0.607687 0.607687 0.000000 Ba\n0.286250 0.286250 0.000000 Ca\n0.713750 0.713750 0.000000 Ca\n0.500000 0.500000 0.000000 Nd\n0.168677 0.168677 0.000000 Ti\n0.831323 0.831323 0.000000 Ti\n0.052406 0.052406 0.000000 Cu\n0.947594 0.947594 0.000000 Cu\n0.222647 0.222647 0.000000 O\n0.777353 0.777353 0.000000 O\n0.111149 0.111149 0.000000 O\n0.888851 0.888851 0.000000 O\n0.542158 0.042158 0.500000 O\n0.457842 0.957842 0.500000 O\n0.042158 0.542158 0.500000 O\n0.957842 0.457842 0.500000 O\n0.668451 0.168451 0.500000 O\n0.331549 0.831549 0.500000 O\n0.168451 0.668451 0.500000 O\n0.831549 0.331549 0.500000 O\n",
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{
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{
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"created_at": "2022-09-04T14:43:07.404981Z",
"structure_string": "Mg12 H52 C36 N4 O52\n1.0\n10.079335 0.000000 0.000000\n0.000000 11.565187 0.000000\n0.000000 11.189716 14.854977\nMg H C N O\n12 52 36 4 52\ndirect\n0.921234 0.380394 0.864339 Mg\n0.578766 0.380394 0.364339 Mg\n0.078766 0.619606 0.135661 Mg\n0.421234 0.619606 0.635661 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.611820 0.428610 0.809783 Mg\n0.888180 0.428610 0.309783 Mg\n0.388180 0.571390 0.190217 Mg\n0.111820 0.571390 0.690217 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.040541 0.799242 0.729534 H\n0.459459 0.799242 0.229534 H\n0.959459 0.200758 0.270466 H\n0.540541 0.200758 0.770466 H\n0.607277 0.480621 0.957703 H\n0.892723 0.480621 0.457703 H\n0.392723 0.519379 0.042297 H\n0.107277 0.519379 0.542297 H\n0.712347 0.007194 0.977516 H\n0.787653 0.007194 0.477516 H\n0.287653 0.992806 0.022484 H\n0.212347 0.992806 0.522484 H\n0.248397 0.471491 0.877341 H\n0.251603 0.471491 0.377341 H\n0.751603 0.528509 0.122659 H\n0.748397 0.528509 0.622659 H\n0.161440 0.235485 0.076714 H\n0.338560 0.235485 0.576714 H\n0.838560 0.764515 0.923286 H\n0.661440 0.764515 0.423286 H\n0.217816 0.257484 0.771631 H\n0.282184 0.257484 0.271631 H\n0.782184 0.742516 0.228369 H\n0.717816 0.742516 0.728369 H\n0.884221 0.024538 0.607188 H\n0.615779 0.024538 0.107188 H\n0.115779 0.975462 0.392812 H\n0.384221 0.975462 0.892812 H\n0.789183 0.964212 0.705580 H\n0.710817 0.964212 0.205580 H\n0.210817 0.035788 0.294420 H\n0.289183 0.035788 0.794420 H\n0.749809 0.131222 0.600747 H\n0.750191 0.131222 0.100747 H\n0.250191 0.868778 0.399253 H\n0.249809 0.868778 0.899253 H\n0.945983 0.248594 0.715313 H\n0.554017 0.248594 0.215313 H\n0.054017 0.751406 0.284687 H\n0.445983 0.751406 0.784687 H\n0.780733 0.244221 0.681337 H\n0.719267 0.244221 0.181337 H\n0.219267 0.755779 0.318663 H\n0.280733 0.755779 0.818663 H\n0.848713 0.087526 0.783604 H\n0.651287 0.087526 0.283604 H\n0.151287 0.912474 0.216396 H\n0.348713 0.912474 0.716396 H\n0.076642 0.112593 0.598616 H\n0.423358 0.112593 0.098616 H\n0.923358 0.887407 0.401384 H\n0.576642 0.887407 0.901384 H\n0.017237 0.689872 0.791308 C\n0.482763 0.689872 0.291308 C\n0.982763 0.310128 0.208692 C\n0.517237 0.310128 0.708692 C\n0.714188 0.470624 0.949214 C\n0.785812 0.470624 0.449214 C\n0.285812 0.529376 0.050786 C\n0.214188 0.529376 0.550786 C\n0.728915 0.125297 0.936054 C\n0.771085 0.125297 0.436054 C\n0.271085 0.874703 0.063946 C\n0.228915 0.874703 0.563946 C\n0.329496 0.486444 0.832383 C\n0.170504 0.486444 0.332383 C\n0.670504 0.513556 0.167617 C\n0.829496 0.513556 0.667617 C\n0.095470 0.227023 0.032500 C\n0.404530 0.227023 0.532500 C\n0.904530 0.772977 0.967500 C\n0.595470 0.772977 0.467500 C\n0.140216 0.236673 0.820133 C\n0.359784 0.236673 0.320133 C\n0.859784 0.763327 0.179867 C\n0.640216 0.763327 0.679867 C\n0.832102 0.059328 0.643014 C\n0.667898 0.059328 0.143014 C\n0.167898 0.940672 0.356986 C\n0.332102 0.940672 0.856986 C\n0.871636 0.180964 0.714067 C\n0.628364 0.180964 0.214067 C\n0.128364 0.819036 0.285933 C\n0.371636 0.819036 0.785933 C\n0.052952 0.153464 0.638113 C\n0.447048 0.153464 0.138113 C\n0.947048 0.846536 0.361887 C\n0.552952 0.846536 0.861887 C\n0.924098 0.133452 0.662954 N\n0.575902 0.133452 0.162954 N\n0.075902 0.866548 0.337046 N\n0.424098 0.866548 0.837046 N\n0.006934 0.589192 0.781369 O\n0.493066 0.589192 0.281369 O\n0.993066 0.410808 0.218631 O\n0.506934 0.410808 0.718631 O\n0.003836 0.673530 0.863717 O\n0.496164 0.673530 0.363717 O\n0.996164 0.326470 0.136283 O\n0.503836 0.326470 0.636283 O\n0.743575 0.450323 0.889853 O\n0.756425 0.450323 0.389853 O\n0.256425 0.549677 0.110147 O\n0.243575 0.549677 0.610147 O\n0.795705 0.478241 0.996933 O\n0.704295 0.478241 0.496933 O\n0.204295 0.521759 0.003067 O\n0.295705 0.521759 0.503067 O\n0.849324 0.165730 0.932516 O\n0.650676 0.165730 0.432516 O\n0.150676 0.834270 0.067484 O\n0.349324 0.834270 0.567484 O\n0.630719 0.207022 0.897143 O\n0.869281 0.207022 0.397143 O\n0.369281 0.792978 0.102857 O\n0.130719 0.792978 0.602857 O\n0.800158 0.445642 0.751295 O\n0.699842 0.445642 0.251295 O\n0.199842 0.554358 0.248705 O\n0.300158 0.554358 0.748705 O\n0.441658 0.436833 0.866859 O\n0.058342 0.436833 0.366859 O\n0.558342 0.563167 0.133141 O\n0.941658 0.563167 0.633141 O\n0.025272 0.340198 0.974981 O\n0.474728 0.340198 0.474981 O\n0.974728 0.659802 0.025019 O\n0.525272 0.659802 0.525019 O\n0.095163 0.110938 0.040931 O\n0.404837 0.110938 0.540931 O\n0.904837 0.889062 0.959069 O\n0.595163 0.889062 0.459069 O\n0.079291 0.349420 0.802334 O\n0.420709 0.349420 0.302334 O\n0.920709 0.650580 0.197666 O\n0.579291 0.650580 0.697666 O\n0.118300 0.108829 0.886126 O\n0.381700 0.108829 0.386126 O\n0.881700 0.891171 0.113874 O\n0.618300 0.891171 0.613874 O\n0.138453 0.210823 0.655379 O\n0.361547 0.210823 0.155379 O\n0.861547 0.789177 0.344621 O\n0.638453 0.789177 0.844621 O\n",
"nsites": 156,
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"elements": [
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"C",
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"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.5961154015220074,
"density_atomic": 0.09008823440473399,
"volume": 1731.635668417567,
"volume_molar": 6.684713936055946,
"formula_full": "Mg12 H52 C36 N4 O52",
"formula_reduced": "Mg3H13C9NO13",
"formula_anonymous": "AB3C9D13E13",
"energy": -1015.81624213,
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"total_magnetization": 5.73e-05,
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"updated_at": "2021-11-28T01:35:55.865000Z",
"spacegroup": 14
},
{
"id": "mp-1248873",
"created_at": "2022-09-04T14:43:07.406248Z",
"structure_string": "Al4 Ni4 O14\n1.0\n0.000000 4.583091 4.583091\n4.583091 0.000000 4.583091\n4.583091 4.583091 0.000000\nAl Ni O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.029959 0.470041 0.029959 O\n0.779959 0.220041 0.779959 O\n0.029959 0.029959 0.470041 O\n0.470041 0.029959 0.029959 O\n0.029959 0.470041 0.470041 O\n0.470041 0.470041 0.029959 O\n0.470041 0.029959 0.470041 O\n0.220041 0.779959 0.779959 O\n0.779959 0.220041 0.220041 O\n0.220041 0.779959 0.220041 O\n0.779959 0.779959 0.220041 O\n0.220041 0.220041 0.779959 O\n",
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"elements": [
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"density": 4.887539128277808,
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"volume": 192.5331149251064,
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"formula_full": "Al4 Ni4 O14",
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"spacegroup": 227
},
{
"id": "mp-1246522",
"created_at": "2022-09-04T14:43:07.413138Z",
"structure_string": "Mg8 Mn2 N8\n1.0\n5.386185 -0.045976 -0.050176\n1.963850 5.037750 0.144198\n1.389378 2.405892 7.815810\nMg Mn N\n8 2 8\ndirect\n0.733363 0.626147 0.199744 Mg\n0.266637 0.373853 0.800256 Mg\n0.748134 0.248919 0.997735 Mg\n0.251866 0.751081 0.002265 Mg\n0.736423 0.474698 0.580276 Mg\n0.263577 0.525302 0.419724 Mg\n0.255634 0.938503 0.589923 Mg\n0.744366 0.061497 0.410077 Mg\n0.723399 0.837896 0.769090 Mn\n0.276602 0.162104 0.230910 Mn\n0.988968 0.694196 0.612990 N\n0.011032 0.305804 0.387010 N\n0.843820 0.859376 0.954662 N\n0.156180 0.140624 0.045338 N\n0.507492 0.608395 0.801862 N\n0.492508 0.391605 0.198138 N\n0.496652 0.818956 0.377449 N\n0.503348 0.181044 0.622551 N\n",
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"elements": [
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"N"
],
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"density": 3.276486216385255,
"density_atomic": 0.08530070995360653,
"volume": 211.01817335154496,
"volume_molar": 7.0598952380060265,
"formula_full": "Mg8 Mn2 N8",
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"energy": -111.22125861,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:09.765000Z",
"spacegroup": 2
},
{
"id": "mp-1225759",
"created_at": "2022-09-04T14:43:07.416787Z",
"structure_string": "Dy2 P6 H10 O12\n1.0\n0.000000 -5.787445 0.000000\n6.479108 2.893723 -4.034479\n6.389479 -2.893723 8.555676\nDy P H O\n2 6 10 12\ndirect\n0.499958 0.500000 0.500000 Dy\n0.999464 0.000000 0.000000 Dy\n0.186071 0.040486 0.647465 P\n0.793051 0.959514 0.352535 P\n0.121599 0.534721 0.291356 P\n0.878234 0.465279 0.708644 P\n0.411926 0.740310 0.916339 P\n0.587955 0.259690 0.083661 P\n0.223922 0.721144 0.274002 H\n0.776781 0.278856 0.725998 H\n0.321169 0.555166 0.912839 H\n0.678842 0.444834 0.087161 H\n0.155370 0.479042 0.168276 H\n0.844604 0.520958 0.831724 H\n0.508669 0.804362 0.787654 H\n0.491961 0.195638 0.212346 H\n0.338348 0.931670 0.619250 H\n0.025928 0.068330 0.380750 H\n0.632901 0.794357 0.977112 O\n0.184266 0.794428 0.977146 O\n0.366984 0.205572 0.022854 O\n0.815657 0.205643 0.022888 O\n0.137334 0.062606 0.788329 O\n0.863057 0.937394 0.211671 O\n0.327504 0.205336 0.555528 O\n0.677696 0.794664 0.444472 O\n0.282698 0.472692 0.355031 O\n0.835003 0.473358 0.354965 O\n0.716610 0.526642 0.645035 O\n0.165037 0.527308 0.644969 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.5187380898940277,
"density_atomic": 0.06382892843251609,
"volume": 470.00632372698954,
"volume_molar": 9.43481413191353,
"formula_full": "Dy2 P6 H10 O12",
"formula_reduced": "DyP3H5O6",
"formula_anonymous": "AB3C5D6",
"energy": -189.74611515,
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"updated_at": "2021-11-28T01:36:12.189000Z",
"spacegroup": 5
}
]
}