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{
"id": "mp-1220073",
"created_at": "2022-09-04T14:43:23.128525Z",
"structure_string": "Nd2 Zn2 Sn2\n1.0\n2.429660 -4.208294 0.000000\n2.429660 4.208294 0.000000\n0.000000 0.000000 7.419882\nNd Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.233219 Nd\n0.000000 0.000000 0.766781 Nd\n0.333333 0.666667 0.006396 Zn\n0.666667 0.333333 0.993604 Zn\n0.666667 0.333333 0.531805 Sn\n0.333333 0.666667 0.468195 Sn\n",
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{
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"structure_string": "Li1 Sm1 Se2\n1.0\n4.168008 0.000000 0.000000\n0.000000 4.168008 0.000000\n0.000000 0.000000 5.687725\nLi Sm Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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"formula_full": "Li1 Sm1 Se2",
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},
{
"id": "mp-1047358",
"created_at": "2022-09-04T14:43:23.143997Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n1.568002 -4.920972 0.000000\n1.568002 4.920972 0.000000\n0.000000 0.000000 9.517718\nCa Cu O\n2 4 8\ndirect\n0.605513 0.394487 0.750000 Ca\n0.394487 0.605513 0.250000 Ca\n0.136827 0.863173 0.069274 Cu\n0.863173 0.136827 0.930726 Cu\n0.136827 0.863173 0.430726 Cu\n0.863173 0.136827 0.569274 Cu\n0.772589 0.227411 0.394411 O\n0.227411 0.772589 0.605589 O\n0.227411 0.772589 0.894411 O\n0.772589 0.227411 0.105589 O\n0.061301 0.938699 0.250000 O\n0.938699 0.061301 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
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],
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"volume": 146.87921232572097,
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"formula_full": "Ca2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:12.769000Z",
"spacegroup": 63
},
{
"id": "mp-8449",
"created_at": "2022-09-04T14:43:23.215139Z",
"structure_string": "Rb4 Li4 Si2 O8\n1.0\n5.520191 0.000000 0.000000\n0.427100 5.688727 0.000000\n2.231790 0.808686 8.525763\nRb Li Si O\n4 4 2 8\ndirect\n0.476749 0.850540 0.731295 Rb\n0.523251 0.149460 0.268705 Rb\n0.792135 0.728439 0.017948 Rb\n0.207865 0.271561 0.982052 Rb\n0.932093 0.188489 0.438174 Li\n0.067907 0.811511 0.561826 Li\n0.697033 0.593386 0.418425 Li\n0.302967 0.406614 0.581575 Li\n0.145630 0.687532 0.281510 Si\n0.854370 0.312468 0.718490 Si\n0.998603 0.557789 0.720009 O\n0.001397 0.442211 0.279991 O\n0.918435 0.867086 0.380851 O\n0.081565 0.132914 0.619149 O\n0.270772 0.797354 0.102443 O\n0.729228 0.202646 0.897557 O\n0.356602 0.641155 0.390376 O\n0.643398 0.358845 0.609624 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Li-O-Rb-Si",
"density": 3.4347939837132393,
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"volume": 267.73333835982066,
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"formula_full": "Rb4 Li4 Si2 O8",
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"energy": -106.95472991,
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"spacegroup": 2
},
{
"id": "mp-1223686",
"created_at": "2022-09-04T14:43:23.131463Z",
"structure_string": "K4 Li4 Zn4 P8 O28\n1.0\n0.000000 5.149560 0.000000\n-0.001942 0.000000 10.405118\n12.515298 0.000000 -0.194710\nK Li Zn P O\n4 4 4 8 28\ndirect\n0.997068 0.756646 0.005495 K\n0.002932 0.256646 0.005495 K\n0.501572 0.976546 0.505986 K\n0.498428 0.476546 0.505986 K\n0.974334 0.968838 0.249343 Li\n0.025666 0.468838 0.249343 Li\n0.950387 0.963161 0.749783 Li\n0.049613 0.463161 0.749783 Li\n0.456809 0.768720 0.749793 Zn\n0.543191 0.268720 0.749793 Zn\n0.471243 0.761077 0.249119 Zn\n0.528757 0.261077 0.249119 Zn\n0.506427 0.510457 0.114812 P\n0.493573 0.010457 0.114812 P\n0.988855 0.716279 0.384132 P\n0.011145 0.216279 0.384132 P\n0.561471 0.524247 0.879571 P\n0.438529 0.024247 0.879571 P\n0.955451 0.706734 0.618619 P\n0.044549 0.206734 0.618619 P\n0.056931 0.766668 0.506029 O\n0.943069 0.266668 0.506029 O\n0.134528 0.814151 0.313937 O\n0.865472 0.314151 0.313937 O\n0.418484 0.443712 0.792596 O\n0.581516 0.943712 0.792596 O\n0.353407 0.407582 0.177617 O\n0.646593 0.907582 0.177617 O\n0.025249 0.565917 0.622165 O\n0.974751 0.065917 0.622165 O\n0.660535 0.733753 0.620739 O\n0.339465 0.233753 0.620739 O\n0.086875 0.580267 0.370841 O\n0.913125 0.080267 0.370841 O\n0.092569 0.791122 0.704605 O\n0.907431 0.291122 0.704605 O\n0.446853 0.466914 0.991018 O\n0.553147 0.966914 0.991018 O\n0.470169 0.665679 0.878497 O\n0.529831 0.165679 0.878497 O\n0.378735 0.643521 0.130703 O\n0.621265 0.143521 0.130703 O\n0.692389 0.732422 0.373771 O\n0.307611 0.232422 0.373771 O\n0.795284 0.509418 0.133427 O\n0.204716 0.009418 0.133427 O\n0.852432 0.507168 0.877401 O\n0.147568 0.007168 0.877401 O\n",
"nsites": 48,
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"elements": [
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"Li",
"Zn",
"P",
"O"
],
"chemical_system": "K-Li-O-P-Zn",
"density": 2.8267880404788177,
"density_atomic": 0.07157876007320066,
"volume": 670.5899899762495,
"volume_molar": 8.413306899758258,
"formula_full": "K4 Li4 Zn4 P8 O28",
"formula_reduced": "KLiZnP2O7",
"formula_anonymous": "ABCD2E7",
"energy": -324.42849006,
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"spacegroup": 7
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{
"id": "mp-777761",
"created_at": "2022-09-04T14:43:23.145477Z",
"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n7.970900 -4.250590 0.000000\n7.970900 4.250590 0.000000\n5.704214 0.000000 7.004620\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.731624 0.338369 0.079595 Li\n0.079595 0.731624 0.338369 Li\n0.338369 0.079595 0.731624 Li\n0.669407 0.917723 0.266354 Li\n0.917723 0.266354 0.669407 Li\n0.266354 0.669407 0.917723 Li\n0.650800 0.650800 0.650800 Mn\n0.349646 0.349646 0.349646 V\n0.853333 0.853333 0.853333 V\n0.147420 0.147420 0.147420 V\n0.042287 0.454659 0.754115 P\n0.454659 0.754115 0.042287 P\n0.754115 0.042287 0.454659 P\n0.247374 0.964420 0.537144 P\n0.537144 0.247374 0.964420 P\n0.964420 0.537144 0.247374 P\n0.854554 0.443324 0.798240 O\n0.168233 0.489616 0.538997 O\n0.489616 0.538997 0.168233 O\n0.443324 0.798240 0.854554 O\n0.798240 0.854554 0.443324 O\n0.001110 0.612679 0.804238 O\n0.253888 0.878241 0.146981 O\n0.612679 0.804238 0.001110 O\n0.538997 0.168233 0.489616 O\n0.878241 0.146981 0.253888 O\n0.804238 0.001110 0.612679 O\n0.146981 0.253888 0.878241 O\n0.869360 0.739954 0.120065 O\n0.179745 0.009209 0.388251 O\n0.120065 0.869360 0.739954 O\n0.458375 0.840991 0.495404 O\n0.388251 0.179745 0.009209 O\n0.739954 0.120065 0.869360 O\n0.009209 0.388251 0.179745 O\n0.207875 0.158345 0.538054 O\n0.538054 0.207875 0.158345 O\n0.495404 0.458375 0.840991 O\n0.840991 0.495404 0.458375 O\n0.158345 0.538054 0.207875 O\n",
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{
"id": "mp-1189035",
"created_at": "2022-09-04T14:43:23.159651Z",
"structure_string": "Na12 N4\n1.0\n0.000000 0.000000 5.064614\n7.189902 0.000000 0.000000\n0.000000 7.704897 0.000000\nNa N\n12 4\ndirect\n0.587077 0.530032 0.250000 Na\n0.912923 0.030032 0.250000 Na\n0.412923 0.469968 0.750000 Na\n0.087077 0.969968 0.750000 Na\n0.117511 0.658876 0.066215 Na\n0.382489 0.158876 0.433785 Na\n0.882489 0.341124 0.566215 Na\n0.617511 0.841124 0.933785 Na\n0.882489 0.341124 0.933785 Na\n0.617511 0.841124 0.566215 Na\n0.117511 0.658876 0.433785 Na\n0.382489 0.158876 0.066215 Na\n0.441141 0.863821 0.250000 N\n0.058859 0.363821 0.250000 N\n0.558859 0.136179 0.750000 N\n0.941141 0.636179 0.750000 N\n",
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{
"id": "mp-1245213",
"created_at": "2022-09-04T14:43:23.173315Z",
"structure_string": "Zn50 S50\n1.0\n13.355616 0.384137 0.836346\n0.328483 14.088752 0.199336\n0.812758 0.181746 12.590336\nZn S\n50 50\ndirect\n0.472200 0.504319 0.866015 Zn\n0.385436 0.140676 0.776850 Zn\n0.674467 0.330444 0.850539 Zn\n0.471457 0.092265 0.595979 Zn\n0.948479 0.889962 0.301012 Zn\n0.860305 0.608296 0.544602 Zn\n0.957665 0.159773 0.879217 Zn\n0.656738 0.709462 0.949528 Zn\n0.988060 0.352398 0.070921 Zn\n0.102542 0.169858 0.719001 Zn\n0.520484 0.326594 0.325946 Zn\n0.791098 0.545935 0.826884 Zn\n0.477666 0.070126 0.972187 Zn\n0.043816 0.109774 0.218653 Zn\n0.140936 0.652767 0.404299 Zn\n0.569741 0.311335 0.123426 Zn\n0.366993 0.255703 0.596722 Zn\n0.788213 0.134449 0.253687 Zn\n0.586026 0.082103 0.126088 Zn\n0.080891 0.901770 0.620189 Zn\n0.366997 0.806146 0.386842 Zn\n0.623065 0.877572 0.288040 Zn\n0.942708 0.059019 0.528303 Zn\n0.540952 0.923629 0.543550 Zn\n0.264991 0.367096 0.297943 Zn\n0.146394 0.116105 0.916607 Zn\n0.113499 0.825844 0.887650 Zn\n0.664288 0.467170 0.675220 Zn\n0.557265 0.260134 0.581217 Zn\n0.614209 0.951826 0.910227 Zn\n0.259520 0.691941 0.184176 Zn\n0.306007 0.641350 0.623721 Zn\n0.488195 0.985643 0.764928 Zn\n0.869025 0.525318 0.134002 Zn\n0.446490 0.194319 0.202561 Zn\n0.633707 0.763984 0.721238 Zn\n0.695639 0.437080 0.383527 Zn\n0.039490 0.576216 0.719505 Zn\n0.192111 0.415160 0.532945 Zn\n0.619749 0.543559 0.100472 Zn\n0.406487 0.544538 0.367471 Zn\n0.002347 0.258049 0.455296 Zn\n0.233565 0.432543 0.795760 Zn\n0.812882 0.796756 0.369221 Zn\n0.252542 0.225431 0.113064 Zn\n0.611328 0.688930 0.459017 Zn\n0.982387 0.491219 0.320984 Zn\n0.156125 0.553088 0.988190 Zn\n0.304766 0.802937 0.972214 Zn\n0.297529 0.888406 0.722444 Zn\n0.612909 0.609015 0.805272 S\n0.922141 0.146330 0.355452 S\n0.472276 0.928684 0.373976 S\n0.957225 0.871378 0.972298 S\n0.332044 0.365615 0.108837 S\n0.287540 0.191389 0.285159 S\n0.565088 0.489621 0.276322 S\n0.163716 0.709432 0.031471 S\n0.625813 0.174955 0.863384 S\n0.163050 0.575270 0.570848 S\n0.466278 0.832648 0.707153 S\n0.731693 0.080809 0.924631 S\n0.371136 0.380388 0.446385 S\n0.241525 0.936799 0.898870 S\n0.342005 0.554590 0.767220 S\n0.684160 0.811188 0.542596 S\n0.077477 0.954036 0.171876 S\n0.844235 0.417960 0.272262 S\n0.321303 0.151088 0.955251 S\n0.965833 0.641245 0.391437 S\n0.858017 0.284743 0.992381 S\n0.720349 0.831717 0.847952 S\n0.853230 0.060241 0.811319 S\n0.042755 0.490552 0.130140 S\n0.578620 0.423105 0.988588 S\n0.161952 0.052590 0.591443 S\n0.653325 0.275125 0.420375 S\n0.095502 0.379317 0.396252 S\n0.804668 0.399940 0.749589 S\n0.703584 0.548895 0.516131 S\n0.749844 0.247291 0.120772 S\n0.778814 0.589892 0.011329 S\n0.691130 0.726345 0.285868 S\n0.430131 0.671251 0.478051 S\n0.213353 0.794557 0.329129 S\n0.088400 0.212075 0.081015 S\n0.539906 0.706448 0.102728 S\n0.208650 0.308562 0.678080 S\n0.957696 0.194994 0.617784 S\n0.993866 0.992002 0.037639 S\n0.257642 0.551045 0.289614 S\n0.168659 0.784429 0.704918 S\n0.311609 -0.000007 0.581273 S\n0.713607 0.002767 0.202429 S\n0.887688 0.649815 0.710414 S\n0.538947 0.360701 0.724396 S\n0.070542 0.481681 0.861406 S\n0.944724 0.903682 0.537748 S\n0.310712 0.453454 0.976563 S\n0.401343 0.688261 0.045462 S\n",
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},
{
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"formula_full": "Ti2 Co1 Os1",
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},
{
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"created_at": "2022-09-04T14:43:23.211665Z",
"structure_string": "Lu8 Ga12 Co4\n1.0\n4.326914 -7.494435 0.000000\n4.326914 7.494435 0.000000\n0.000000 0.000000 6.831802\nLu Ga Co\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.526398 0.052797 0.250000 Lu\n0.526398 0.473602 0.250000 Lu\n0.947203 0.473602 0.250000 Lu\n0.473602 0.947203 0.750000 Lu\n0.473602 0.526398 0.750000 Lu\n0.052797 0.526398 0.750000 Lu\n0.172740 0.345480 0.047119 Ga\n0.172740 0.827260 0.452881 Ga\n0.654520 0.827260 0.452881 Ga\n0.654520 0.827260 0.047119 Ga\n0.172740 0.827260 0.047119 Ga\n0.827260 0.654520 0.952881 Ga\n0.827260 0.172740 0.952881 Ga\n0.345480 0.172740 0.952881 Ga\n0.172740 0.345480 0.452881 Ga\n0.345480 0.172740 0.547119 Ga\n0.827260 0.654520 0.547119 Ga\n0.827260 0.172740 0.547119 Ga\n0.333333 0.666667 0.024449 Co\n0.333333 0.666667 0.475551 Co\n0.666667 0.333333 0.975551 Co\n0.666667 0.333333 0.524449 Co\n",
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"formula_full": "Lu8 Ga12 Co4",
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{
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"elements": [
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"updated_at": "2021-11-28T01:36:17.207000Z",
"spacegroup": 155
},
{
"id": "mp-1247347",
"created_at": "2022-09-04T14:43:23.219317Z",
"structure_string": "Sr10 Ti4 N12\n1.0\n6.345679 -0.094340 -0.072922\n-3.662330 5.845529 0.000000\n-2.258411 -1.414935 13.382584\nSr Ti N\n10 4 12\ndirect\n0.078176 0.777652 0.001911 Sr\n0.921824 0.699476 0.498089 Sr\n0.921824 0.222348 0.998089 Sr\n0.078176 0.300524 0.501911 Sr\n0.312345 0.035298 0.721665 Sr\n0.687655 0.722953 0.778335 Sr\n0.687655 0.964702 0.278335 Sr\n0.312345 0.277047 0.221665 Sr\n0.000000 0.357060 0.750000 Sr\n0.000000 0.642940 0.250000 Sr\n0.551393 0.883983 0.571046 Ti\n0.448607 0.332590 0.928954 Ti\n0.448607 0.116017 0.428954 Ti\n0.551393 0.667410 0.071046 Ti\n0.889018 0.957743 0.623629 N\n0.110982 0.068725 0.876371 N\n0.110982 0.042257 0.376371 N\n0.889018 0.931275 0.123629 N\n0.294998 0.672508 0.644173 N\n0.705002 0.377510 0.855827 N\n0.705002 0.327492 0.355827 N\n0.294998 0.622490 0.144173 N\n0.576375 0.180668 0.574528 N\n0.423625 0.604294 0.925472 N\n0.423625 0.819332 0.425472 N\n0.576375 0.395706 0.074528 N\n",
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"density": 4.183953374506265,
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"volume": 490.4472662606081,
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"formula_full": "Sr10 Ti4 N12",
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]
}