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{
"id": "mp-1047775",
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"structure_string": "Mg6 Co6 As8 O32\n1.0\n5.159834 0.000000 0.000000\n0.000000 8.676428 0.000000\n0.000000 6.086328 14.851663\nMg Co As O\n6 6 8 32\ndirect\n0.545505 0.311956 0.212207 Mg\n0.045505 0.688044 0.287793 Mg\n0.454495 0.688044 0.787793 Mg\n0.954495 0.311956 0.712207 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.490368 0.203476 0.625042 Co\n0.509632 0.796524 0.374958 Co\n0.990368 0.796524 0.874958 Co\n0.009632 0.203476 0.125042 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.991536 0.037402 0.351537 As\n0.496879 0.417500 0.396554 As\n0.996879 0.582500 0.103446 As\n0.003121 0.417500 0.896554 As\n0.008464 0.962598 0.648463 As\n0.503121 0.582500 0.603446 As\n0.508464 0.037402 0.851537 As\n0.491536 0.962598 0.148463 As\n0.404493 0.810207 0.252589 O\n0.943788 0.755900 0.008241 O\n0.408998 0.399511 0.300086 O\n0.393899 0.153613 0.152458 O\n0.591002 0.600489 0.699914 O\n0.095507 0.810207 0.752589 O\n0.908998 0.600489 0.199914 O\n0.704115 0.511140 0.892505 O\n0.675823 0.088183 0.926953 O\n0.595507 0.189793 0.747411 O\n0.106101 0.153613 0.652458 O\n0.295885 0.488860 0.107495 O\n0.285933 0.571077 0.407839 O\n0.324177 0.911817 0.073047 O\n0.675812 0.977859 0.631956 O\n0.175812 0.022141 0.868044 O\n0.785933 0.428923 0.092161 O\n0.091002 0.399511 0.800086 O\n0.175823 0.911817 0.573047 O\n0.204115 0.488860 0.607495 O\n0.824188 0.977859 0.131956 O\n0.324188 0.022141 0.368044 O\n0.056212 0.244100 0.991759 O\n0.443788 0.244100 0.491759 O\n0.714067 0.428923 0.592161 O\n0.904493 0.189793 0.247411 O\n0.606101 0.846387 0.847542 O\n0.824177 0.088183 0.426953 O\n0.556212 0.755900 0.508241 O\n0.795885 0.511140 0.392505 O\n0.214067 0.571077 0.907839 O\n0.893899 0.846387 0.347542 O\n",
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{
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"structure_string": "Ca4 Fe2 N4\n1.0\n2.482201 5.437594 0.000000\n-2.482201 5.437594 0.000000\n0.000000 3.496236 5.731500\nCa Fe N\n4 2 4\ndirect\n0.318976 0.318976 0.602215 Ca\n0.681024 0.681024 0.397785 Ca\n0.958847 0.958847 0.775432 Ca\n0.041153 0.041153 0.224568 Ca\n0.626821 0.626821 0.870702 Fe\n0.373179 0.373179 0.129298 Fe\n0.809317 0.809317 0.620286 N\n0.190683 0.190683 0.379714 N\n0.519310 0.519310 0.196224 N\n0.480690 0.480690 0.803776 N\n",
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"formula_full": "Ca4 Fe2 N4",
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"formula_anonymous": "AB2C2",
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{
"id": "mp-707976",
"created_at": "2022-09-04T14:41:51.478442Z",
"structure_string": "K4 H8 Se4 N4 O12\n1.0\n7.441434 0.000000 0.000000\n0.000000 7.636957 0.000000\n0.000000 0.912965 8.133219\nK H Se N O\n4 8 4 4 12\ndirect\n0.124717 0.384779 0.353087 K\n0.624717 0.115221 0.646913 K\n0.875283 0.615221 0.646913 K\n0.375283 0.884779 0.353087 K\n0.676324 0.384557 0.972964 H\n0.176324 0.115443 0.027036 H\n0.323676 0.615443 0.027036 H\n0.823676 0.884557 0.972964 H\n0.827166 0.273766 0.101627 H\n0.327166 0.226234 0.898373 H\n0.172834 0.726234 0.898373 H\n0.672834 0.773766 0.101627 H\n0.605888 0.404873 0.250008 Se\n0.105888 0.095127 0.749992 Se\n0.394112 0.595127 0.749992 Se\n0.894112 0.904873 0.250008 Se\n0.757689 0.391267 0.075359 N\n0.257689 0.108733 0.924641 N\n0.242311 0.608733 0.924641 N\n0.742311 0.891267 0.075359 N\n0.458785 0.240588 0.274058 O\n0.958785 0.259412 0.725942 O\n0.541215 0.759412 0.725942 O\n0.041215 0.740588 0.274058 O\n0.741207 0.403233 0.411032 O\n0.241207 0.096767 0.588968 O\n0.258793 0.596767 0.588968 O\n0.758793 0.903233 0.411032 O\n0.497765 0.595985 0.204453 O\n0.997765 0.904015 0.795547 O\n0.502235 0.404015 0.795547 O\n0.002235 0.095985 0.204453 O\n",
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"elements": [
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"formula_full": "K4 H8 Se4 N4 O12",
"formula_reduced": "KH2SeNO3",
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"energy": -172.66885609,
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"spacegroup": 14
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{
"id": "mp-1246848",
"created_at": "2022-09-04T14:41:51.481900Z",
"structure_string": "Sr6 Cu2 N6\n1.0\n7.575567 0.000644 0.000000\n-3.787232 6.559522 0.000000\n0.000000 0.000000 5.386219\nSr Cu N\n6 2 6\ndirect\n0.924047 0.638846 0.250000 Sr\n0.714196 0.075886 0.250000 Sr\n0.360522 0.285022 0.250000 Sr\n0.075953 0.361154 0.750000 Sr\n0.285804 0.924114 0.750000 Sr\n0.639478 0.714978 0.750000 Sr\n0.666263 0.333343 0.750000 Cu\n0.333737 0.666657 0.250000 Cu\n0.901512 0.595257 0.750000 N\n0.693784 0.098438 0.750000 N\n0.404045 0.305785 0.750000 N\n0.098488 0.404743 0.250000 N\n0.306216 0.901562 0.250000 N\n0.595955 0.694215 0.250000 N\n",
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"density": 4.571269463372725,
"density_atomic": 0.05230405695710351,
"volume": 267.6656614128789,
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"formula_full": "Sr6 Cu2 N6",
"formula_reduced": "Sr3CuN3",
"formula_anonymous": "AB3C3",
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},
{
"id": "mp-754986",
"created_at": "2022-09-04T14:41:51.484218Z",
"structure_string": "Mn2 P4 W2 O16\n1.0\n-0.119670 -0.000142 5.034442\n10.295743 -0.000169 -0.253612\n-0.000104 6.052566 -0.000173\nMn P W O\n2 4 2 16\ndirect\n0.052928 0.724307 0.750007 Mn\n0.946687 0.275689 0.250436 Mn\n0.406272 0.087246 0.249984 P\n0.593797 0.912750 0.749971 P\n0.888741 0.400590 0.749999 P\n0.111352 0.599420 0.249952 P\n0.445124 0.217134 0.750020 W\n0.554879 0.782871 0.249962 W\n0.691509 0.056087 0.749992 O\n0.308526 0.944010 0.249985 O\n0.705498 0.105066 0.250000 O\n0.294749 0.894889 0.749950 O\n0.181292 0.367254 0.749989 O\n0.818755 0.632763 0.249988 O\n0.146371 0.455455 0.249944 O\n0.853601 0.544512 0.749983 O\n0.276720 0.161326 0.047344 O\n0.276709 0.161332 0.452657 O\n0.723254 0.838645 0.547325 O\n0.723249 0.838652 0.952623 O\n0.730880 0.326222 0.945055 O\n0.730871 0.326219 0.554905 O\n0.269106 0.673786 0.054885 O\n0.269131 0.673775 0.445043 O\n",
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"formula_full": "Mn2 P4 W2 O16",
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"spacegroup": 11
},
{
"id": "mp-1232237",
"created_at": "2022-09-04T14:41:51.487020Z",
"structure_string": "Sc2 Se4\n1.0\n3.950852 0.000000 0.000000\n0.000000 3.950852 0.000000\n0.000000 0.000000 7.933309\nSc Se\n2 4\ndirect\n0.000000 0.500000 0.726776 Sc\n0.500000 0.000000 0.273224 Sc\n0.000000 0.500000 0.373310 Se\n0.500000 0.000000 0.626690 Se\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n",
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},
{
"id": "mp-1222289",
"created_at": "2022-09-04T14:41:51.491368Z",
"structure_string": "Li1 Tb1 W2 O8\n1.0\n-2.614354 2.614354 5.621521\n2.614354 -2.614354 5.621521\n2.614354 2.614354 -5.621521\nLi Tb W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 W\n0.250000 0.750000 0.500000 W\n0.430840 0.834856 0.086106 O\n0.748749 0.344734 0.913894 O\n0.087877 0.669567 0.086657 O\n0.582910 0.001221 0.913343 O\n0.330433 0.417090 0.418310 O\n0.998780 0.912123 0.581690 O\n0.655266 0.569160 0.404016 O\n0.165144 0.251251 0.595984 O\n",
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"formula_full": "Li1 Tb1 W2 O8",
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{
"id": "mp-1357678",
"created_at": "2022-09-04T14:41:51.495206Z",
"structure_string": "Ca3 Cr6 Fe4 O24\n1.0\n6.841753 0.000000 0.000000\n-1.997956 8.388338 0.000000\n-2.921400 -3.332235 8.962904\nCa Cr Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Ca\n0.285063 0.302726 0.789770 Ca\n0.714937 0.697274 0.210230 Ca\n0.780672 0.342019 0.735576 Cr\n0.219328 0.657981 0.264424 Cr\n0.894165 0.903157 0.668926 Cr\n0.397634 0.740945 0.865218 Cr\n0.105835 0.096843 0.331074 Cr\n0.602366 0.259055 0.134782 Cr\n0.379430 0.954965 0.603173 Fe\n0.620570 0.045035 0.396827 Fe\n0.042208 0.211238 0.024808 Fe\n0.957792 0.788762 0.975192 Fe\n0.842484 0.699565 0.579531 O\n0.157516 0.300435 0.420469 O\n0.256807 0.537959 0.735613 O\n0.743193 0.462041 0.264387 O\n0.780829 0.285394 0.553311 O\n0.219171 0.714606 0.446689 O\n0.668947 0.961074 0.576555 O\n0.331053 0.038926 0.423445 O\n0.648423 0.741934 0.980815 O\n0.351577 0.258066 0.019185 O\n0.463987 0.786897 0.279023 O\n0.536013 0.213103 0.720977 O\n0.127840 0.015539 0.650317 O\n0.065385 0.046426 0.140783 O\n0.934615 0.953574 0.859217 O\n0.562348 0.123959 0.230866 O\n0.437652 0.876041 0.769134 O\n0.176880 0.449627 0.182178 O\n0.823120 0.550373 0.817822 O\n0.985279 0.287623 0.850018 O\n0.014721 0.712377 0.149982 O\n0.238247 0.789792 0.962202 O\n0.761753 0.210208 0.037798 O\n0.872160 0.984461 0.349683 O\n",
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"formula_full": "Ca3 Cr6 Fe4 O24",
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{
"id": "mp-17661",
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"structure_string": "Rb2 Nd2 P8 O24\n1.0\n6.546075 4.033157 0.000000\n-6.546075 4.033157 0.000000\n0.000000 3.902714 10.093302\nRb Nd P O\n2 2 8 24\ndirect\n0.307489 0.692511 0.250000 Rb\n0.692511 0.307489 0.750000 Rb\n0.622798 0.377202 0.250000 Nd\n0.377202 0.622798 0.750000 Nd\n0.805489 0.751954 0.450502 P\n0.248046 0.194511 0.049498 P\n0.194511 0.248046 0.549497 P\n0.751954 0.805489 0.950503 P\n0.206769 0.880674 0.511016 P\n0.119326 0.793231 0.988984 P\n0.793231 0.119326 0.488984 P\n0.880674 0.206769 0.011016 P\n0.640808 0.664079 0.090619 O\n0.335921 0.359192 0.409381 O\n0.359192 0.335921 0.909381 O\n0.664079 0.640808 0.590619 O\n0.330304 0.248462 0.159331 O\n0.751538 0.669696 0.340669 O\n0.669696 0.751538 0.840669 O\n0.248462 0.330304 0.659331 O\n0.011182 0.142401 0.089779 O\n0.857599 0.988818 0.410221 O\n0.988818 0.857599 0.910221 O\n0.142401 0.011182 0.589779 O\n0.295010 0.810873 0.888124 O\n0.189127 0.704990 0.611877 O\n0.704990 0.189127 0.111876 O\n0.810873 0.295010 0.388124 O\n0.014162 0.399213 0.895599 O\n0.600787 0.985838 0.604401 O\n0.985838 0.600787 0.104401 O\n0.399213 0.014162 0.395599 O\n0.778602 0.027380 0.944927 O\n0.972620 0.221398 0.555073 O\n0.221398 0.972620 0.055073 O\n0.027380 0.778602 0.444927 O\n",
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"formula_full": "Rb2 Nd2 P8 O24",
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{
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"created_at": "2022-09-04T14:41:51.556995Z",
"structure_string": "Er6 Ta2 O14\n1.0\n-6.349783 0.000000 0.000000\n0.865592 6.380360 0.000000\n-0.047707 -2.196077 -7.223905\nEr Ta O\n6 2 14\ndirect\n0.736567 0.460897 0.115087 Er\n0.732496 0.458300 0.608583 Er\n0.544589 0.993169 0.749553 Er\n0.455411 0.006831 0.250447 Er\n0.267504 0.541700 0.391417 Er\n0.263433 0.539103 0.884913 Er\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.707232 0.065201 0.480225 O\n0.922976 0.679186 0.959940 O\n0.706579 0.072790 0.051729 O\n0.931694 0.665692 0.385602 O\n0.903840 0.938875 0.734066 O\n0.558187 0.349376 0.833393 O\n0.542522 0.361142 0.342790 O\n0.457478 0.638858 0.657210 O\n0.441813 0.650624 0.166607 O\n0.096160 0.061125 0.265934 O\n0.068306 0.334308 0.614398 O\n0.293421 0.927210 0.948271 O\n0.077024 0.320814 0.040060 O\n0.292768 0.934799 0.519775 O\n",
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"elements": [
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"density": 9.01815122885613,
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},
{
"id": "mp-861954",
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"structure_string": "Li1 Ta1 Ru2\n1.0\n0.000000 3.060095 3.060095\n3.060095 0.000000 3.060095\n3.060095 3.060095 0.000000\nLi Ta Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"density": 11.300850766668706,
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"volume": 57.31056941770072,
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"formula_full": "Li1 Ta1 Ru2",
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"updated_at": "2021-11-28T01:35:28.243000Z",
"spacegroup": 225
},
{
"id": "mp-600052",
"created_at": "2022-09-04T14:41:50.428904Z",
"structure_string": "Si20 O40\n1.0\n4.907653 -13.018760 0.000000\n4.907653 13.018760 0.000000\n0.000000 0.000000 8.476791\nSi O\n20 40\ndirect\n0.847266 0.566114 0.061884 Si\n0.566114 0.847266 0.938116 Si\n0.433886 0.152734 0.438116 Si\n0.152734 0.433886 0.561884 Si\n0.152734 0.433886 0.938116 Si\n0.433886 0.152734 0.061884 Si\n0.566114 0.847266 0.561884 Si\n0.847266 0.566114 0.438116 Si\n0.441243 0.558757 0.059192 Si\n0.558757 0.441243 0.940808 Si\n0.441243 0.558757 0.440808 Si\n0.558757 0.441243 0.559192 Si\n0.277491 0.722509 0.065782 Si\n0.722509 0.277491 0.934218 Si\n0.277491 0.722509 0.434218 Si\n0.722509 0.277491 0.565782 Si\n0.835747 0.164253 0.063773 Si\n0.164253 0.835747 0.936227 Si\n0.835747 0.164253 0.436227 Si\n0.164253 0.835747 0.563773 Si\n0.835077 0.537505 0.250000 O\n0.537505 0.835077 0.750000 O\n0.462495 0.164923 0.250000 O\n0.164923 0.462495 0.750000 O\n0.005836 0.728423 0.018901 O\n0.728423 0.005836 0.981099 O\n0.271577 0.994164 0.481099 O\n0.994164 0.271577 0.518901 O\n0.994164 0.271577 0.981099 O\n0.271577 0.994164 0.018901 O\n0.728423 0.005836 0.518901 O\n0.005836 0.728423 0.481099 O\n0.824721 0.447385 0.969693 O\n0.447385 0.824721 0.030307 O\n0.552615 0.175279 0.530307 O\n0.175279 0.552615 0.469693 O\n0.175279 0.552615 0.030307 O\n0.552615 0.175279 0.969693 O\n0.447385 0.824721 0.469693 O\n0.824721 0.447385 0.530307 O\n0.723269 0.549805 0.008432 O\n0.549805 0.723269 0.991568 O\n0.450195 0.276731 0.491568 O\n0.276731 0.450195 0.508432 O\n0.276731 0.450195 0.991568 O\n0.450195 0.276731 0.008432 O\n0.549805 0.723269 0.508432 O\n0.723269 0.549805 0.491568 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.438460 0.561540 0.250000 O\n0.561540 0.438460 0.750000 O\n0.259956 0.740044 0.250000 O\n0.740044 0.259956 0.750000 O\n0.226405 0.773595 0.956891 O\n0.773595 0.226405 0.043109 O\n0.226405 0.773595 0.543109 O\n0.773595 0.226405 0.456891 O\n0.849279 0.150721 0.250000 O\n0.150721 0.849279 0.750000 O\n",
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"elements": [
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"chemical_system": "O-Si",
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"volume": 1083.1907434218808,
"volume_molar": 10.871878544692684,
"formula_full": "Si20 O40",
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"updated_at": "2021-11-28T01:35:28.618000Z",
"spacegroup": 63
}
]
}