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{
"id": "mp-1178120",
"created_at": "2022-09-04T14:46:59.023732Z",
"structure_string": "La2 Ti2 N2 O4\n1.0\n3.880605 0.000000 0.000000\n0.000000 5.641298 0.000000\n0.000000 0.000000 5.690486\nLa Ti N O\n2 2 2 4\ndirect\n0.000000 0.250000 0.234279 La\n0.000000 0.750000 0.765721 La\n0.500000 0.250000 0.730820 Ti\n0.500000 0.750000 0.269180 Ti\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.750000 0.219448 O\n0.000000 0.250000 0.780552 O\n",
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{
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"structure_string": "Ti4 Zn4 Si16 O40\n1.0\n7.444189 0.000000 0.000000\n0.000000 7.444189 0.000000\n0.000000 0.000000 15.726512\nTi Zn Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.574865 Ti\n0.000000 0.500000 0.925135 Ti\n0.000000 0.500000 0.425135 Ti\n0.500000 0.000000 0.074865 Ti\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.169452 0.251615 0.650328 Si\n0.830548 0.748385 0.650328 Si\n0.251615 0.169452 0.849672 Si\n0.751615 0.330548 0.650328 Si\n0.248385 0.669452 0.650328 Si\n0.330548 0.751615 0.849672 Si\n0.669452 0.248385 0.849672 Si\n0.748385 0.830548 0.849672 Si\n0.330548 0.248385 0.349672 Si\n0.669452 0.751615 0.349672 Si\n0.248385 0.330548 0.150328 Si\n0.748385 0.169452 0.349672 Si\n0.251615 0.830548 0.349672 Si\n0.169452 0.748385 0.150328 Si\n0.830548 0.251615 0.150328 Si\n0.751615 0.669452 0.150328 Si\n0.259353 0.104326 0.587374 O\n0.740647 0.895674 0.587374 O\n0.104326 0.259353 0.912626 O\n0.604326 0.240647 0.587374 O\n0.395674 0.759353 0.587374 O\n0.240647 0.604326 0.912626 O\n0.759353 0.395674 0.912626 O\n0.895674 0.740647 0.912626 O\n0.240647 0.395674 0.412626 O\n0.759353 0.604326 0.412626 O\n0.395674 0.240647 0.087374 O\n0.895674 0.259353 0.412626 O\n0.104326 0.740647 0.412626 O\n0.259353 0.895674 0.087374 O\n0.740647 0.104326 0.087374 O\n0.252204 0.046887 0.368884 O\n0.604326 0.759353 0.087374 O\n0.752204 0.546887 0.631116 O\n0.453113 0.247796 0.868884 O\n0.953113 0.252204 0.631116 O\n0.046887 0.747796 0.631116 O\n0.252204 0.953113 0.868884 O\n0.747796 0.046887 0.868884 O\n0.546887 0.752204 0.868884 O\n0.702967 0.702967 0.250000 O\n0.797033 0.202967 0.250000 O\n0.202967 0.797033 0.250000 O\n0.297033 0.297033 0.250000 O\n0.797033 0.797033 0.750000 O\n0.702967 0.297033 0.750000 O\n0.297033 0.702967 0.750000 O\n0.202967 0.202967 0.750000 O\n0.953113 0.747796 0.131116 O\n0.752204 0.453113 0.131116 O\n0.247796 0.546887 0.131116 O\n0.453113 0.752204 0.368884 O\n0.546887 0.247796 0.368884 O\n0.046887 0.252204 0.131116 O\n0.747796 0.953113 0.368884 O\n0.247796 0.453113 0.631116 O\n",
"nsites": 64,
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"elements": [
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"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 2.93895161911317,
"density_atomic": 0.0734366372135545,
"volume": 871.4996005861126,
"volume_molar": 8.200458229708357,
"formula_full": "Ti4 Zn4 Si16 O40",
"formula_reduced": "TiZn(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -504.63948844,
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"spacegroup": 130
},
{
"id": "mp-720126",
"created_at": "2022-09-04T14:46:59.028261Z",
"structure_string": "Na9 Cr6 P6 O24 F9\n1.0\n6.430403 0.000000 0.000000\n-0.005388 6.433538 0.000000\n-3.116634 -3.142837 16.366003\nNa Cr P O F\n9 6 6 24 9\ndirect\n0.897654 0.564788 0.666116 Na\n0.849332 0.103715 0.666866 Na\n0.306653 0.836439 0.665741 Na\n0.954077 0.954239 0.329818 Na\n0.303154 0.441438 0.333258 Na\n0.440622 0.985524 0.333711 Na\n0.283608 0.319708 0.999162 Na\n0.797390 0.420483 0.001821 Na\n0.546637 0.836078 0.004786 Na\n0.404843 0.395668 0.787182 Cr\n0.744140 0.725106 0.452963 Cr\n0.959793 0.936900 0.881597 Cr\n0.075569 0.060964 0.122432 Cr\n0.283012 0.274397 0.544175 Cr\n0.615257 0.604807 0.211277 Cr\n0.432358 0.921678 0.837771 P\n0.757432 0.251552 0.498032 P\n0.926738 0.418537 0.834013 P\n0.092612 0.590383 0.167444 P\n0.255289 0.752751 0.493283 P\n0.593222 0.094065 0.169507 P\n0.279952 0.950202 0.900031 O\n0.398198 0.702906 0.779995 O\n0.393619 0.082017 0.779528 O\n0.654494 0.949556 0.891694 O\n0.600751 0.264125 0.558356 O\n0.710217 0.380147 0.774305 O\n0.744130 0.033053 0.439834 O\n0.713094 0.413682 0.441432 O\n0.964719 0.256350 0.892153 O\n0.948061 0.633805 0.892778 O\n0.975290 0.289495 0.556798 O\n0.085337 0.393467 0.774422 O\n0.931059 0.601769 0.225210 O\n0.042118 0.716207 0.432279 O\n0.084677 0.370390 0.110334 O\n0.045921 0.746941 0.108225 O\n0.285851 0.588986 0.550391 O\n0.269776 0.969044 0.552044 O\n0.310392 0.635627 0.225798 O\n0.425368 0.737250 0.439050 O\n0.380384 0.046151 0.107496 O\n0.634194 0.926018 0.225193 O\n0.592688 0.307757 0.227928 O\n0.761178 0.085139 0.114624 O\n0.329705 0.338340 0.665629 F\n0.471360 0.452729 0.907463 F\n0.665922 0.680643 0.332075 F\n0.820189 0.785669 0.571977 F\n0.926103 0.879330 0.762179 F\n0.003474 0.016476 0.002065 F\n0.148539 0.108388 0.242189 F\n0.240394 0.207985 0.424068 F\n0.561860 0.547336 0.091501 F\n",
"nsites": 54,
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"elements": [
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"F"
],
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"density": 3.089476959577253,
"density_atomic": 0.07975594614357329,
"volume": 677.0655055961781,
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"formula_full": "Na9 Cr6 P6 O24 F9",
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"energy": -386.27657611,
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{
"id": "mp-8491",
"created_at": "2022-09-04T14:46:59.029469Z",
"structure_string": "Li2 In2 P4 O14\n1.0\n8.612938 0.000000 0.000000\n0.000000 4.992702 0.000000\n0.000000 2.345068 6.753637\nLi In P O\n2 2 4 14\ndirect\n0.391209 0.809110 0.668254 Li\n0.891209 0.190890 0.331746 Li\n0.248376 0.214317 0.268135 In\n0.748376 0.785683 0.731865 In\n0.067038 0.600297 0.531096 P\n0.567038 0.399703 0.468904 P\n0.460815 0.789251 0.079254 P\n0.960815 0.210749 0.920746 P\n0.210755 0.793257 0.495947 O\n0.710755 0.206743 0.504053 O\n0.414176 0.232187 0.496205 O\n0.914176 0.767813 0.503795 O\n0.083395 0.411144 0.762465 O\n0.583395 0.588856 0.237535 O\n0.931818 0.946001 0.865603 O\n0.431818 0.053999 0.134397 O\n0.543552 0.857734 0.878991 O\n0.043552 0.142266 0.121009 O\n0.812005 0.377292 0.923546 O\n0.312005 0.622708 0.076454 O\n0.566561 0.601637 0.590665 O\n0.066561 0.398363 0.409335 O\n",
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"elements": [
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],
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"density_atomic": 0.07575267976574954,
"volume": 290.41876892052835,
"volume_molar": 7.949739571751524,
"formula_full": "Li2 In2 P4 O14",
"formula_reduced": "LiInP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.52646966999998,
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{
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"created_at": "2022-09-04T14:46:59.030900Z",
"structure_string": "Pr1 Al3 Cu1\n1.0\n-2.130870 2.130870 5.350653\n2.130870 -2.130870 5.350653\n2.130870 2.130870 -5.350653\nPr Al Cu\n1 3 1\ndirect\n0.999266 0.999266 0.000000 Pr\n0.406620 0.406620 0.000000 Al\n0.248830 0.748830 0.500000 Al\n0.748830 0.248830 0.500000 Al\n0.632453 0.632453 0.000000 Cu\n",
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"volume": 97.1808489430314,
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"formula_full": "Pr1 Al3 Cu1",
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"spacegroup": 107
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{
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"structure_string": "Ba2 La1 Ag5 S6\n1.0\n2.144624 7.075703 0.000000\n-2.144624 7.075703 0.000000\n0.000000 1.022818 11.297318\nBa La Ag S\n2 1 5 6\ndirect\n0.749143 0.749143 0.707292 Ba\n0.250857 0.250857 0.292708 Ba\n0.500000 0.500000 0.500000 La\n0.648638 0.648638 0.035150 Ag\n0.351362 0.351362 0.964850 Ag\n0.019072 0.019072 0.744479 Ag\n0.980928 0.980928 0.255521 Ag\n0.000000 0.000000 0.000000 Ag\n0.413657 0.413657 0.742189 S\n0.157362 0.157362 0.898781 S\n0.842638 0.842638 0.101219 S\n0.586343 0.586343 0.257811 S\n0.868822 0.868822 0.448803 S\n0.131178 0.131178 0.551197 S\n",
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"formula_full": "Ba2 La1 Ag5 S6",
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{
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"structure_string": "Sr2 Zn1 Ni2 P4 O16\n1.0\n5.443925 -0.023779 -1.082422\n-1.471849 6.291062 -2.378398\n-0.040589 -0.018891 9.239714\nSr Zn Ni P O\n2 1 2 4 16\ndirect\n0.254214 0.794878 0.059366 Sr\n0.742472 0.205316 0.946003 Sr\n0.994326 0.448459 0.633602 Zn\n0.657643 0.845323 0.554115 Ni\n0.352201 0.138348 0.444183 Ni\n0.396076 0.423934 0.237949 P\n0.594464 0.573146 0.761969 P\n0.849013 0.025486 0.303406 P\n0.157299 0.970429 0.701612 P\n0.813073 0.560036 0.888133 O\n0.634734 0.462927 0.183251 O\n0.638823 0.795150 0.755064 O\n0.952067 0.105149 0.691623 O\n0.333314 0.517706 0.794030 O\n0.004831 0.736553 0.597379 O\n0.008310 0.252443 0.423813 O\n0.271972 0.009630 0.877191 O\n0.357727 0.200638 0.247689 O\n0.738513 0.001750 0.131735 O\n0.173152 0.437306 0.113863 O\n0.399130 0.595000 0.399974 O\n0.608263 0.401249 0.598492 O\n0.626115 0.951228 0.367522 O\n0.057237 0.893641 0.305106 O\n0.374851 0.038417 0.630161 O\n",
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"volume_molar": 7.601521944551305,
"formula_full": "Sr2 Zn1 Ni2 P4 O16",
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{
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"created_at": "2022-09-04T14:46:59.046061Z",
"structure_string": "Mg6 Si6\n1.0\n1.978735 5.732901 0.000000\n-1.978735 5.732901 0.000000\n0.000000 0.363239 10.021479\nMg Si\n6 6\ndirect\n0.446069 0.446069 0.165362 Mg\n0.575532 0.575532 0.832750 Mg\n0.899751 0.899751 0.668893 Mg\n0.116566 0.116566 0.339883 Mg\n0.281164 0.281164 0.877807 Mg\n0.735905 0.735905 0.115108 Mg\n0.838511 0.838511 0.346049 Si\n0.172191 0.172191 0.634367 Si\n0.097697 0.097697 0.054885 Si\n0.923214 0.923214 0.941736 Si\n0.564816 0.564816 0.542073 Si\n0.349360 0.349360 0.481177 Si\n",
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"volume": 227.36514811123195,
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"formula_full": "Mg6 Si6",
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"spacegroup": 8
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{
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"structure_string": "Cd4 S4 O12\n1.0\n9.025715 0.000000 0.000000\n0.000000 4.573479 0.000000\n0.000000 0.136026 7.282023\nCd S O\n4 4 12\ndirect\n0.710632 0.785081 0.473117 Cd\n0.210632 0.214919 0.026883 Cd\n0.289368 0.214919 0.526883 Cd\n0.789368 0.785081 0.973117 Cd\n0.571954 0.258493 0.212305 S\n0.071954 0.741507 0.287695 S\n0.428046 0.741507 0.787695 S\n0.928046 0.258493 0.712305 S\n0.902239 0.734765 0.255043 O\n0.402239 0.265235 0.244957 O\n0.097761 0.265235 0.744957 O\n0.597761 0.734765 0.755043 O\n0.609857 0.930161 0.183981 O\n0.109857 0.069839 0.316019 O\n0.390143 0.069839 0.816019 O\n0.890143 0.930161 0.683981 O\n0.861119 0.306493 0.906360 O\n0.361119 0.693507 0.593640 O\n0.138881 0.693507 0.093640 O\n0.638881 0.306493 0.406360 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Cd4 S4 O12",
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{
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"formula_full": "Ba4 Sm8 Te16",
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{
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"created_at": "2022-09-04T14:46:59.054045Z",
"structure_string": "Sc1 Co1 Te1\n1.0\n0.000000 3.039410 3.039410\n3.039410 0.000000 3.039410\n3.039410 3.039410 0.000000\nSc Co Te\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Te\n",
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"chemical_system": "Co-Sc-Te",
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"volume": 56.15621908493325,
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"formula_full": "Sc1 Co1 Te1",
"formula_reduced": "ScCoTe",
"formula_anonymous": "ABC",
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]
}