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{
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{
"id": "mp-1016648",
"created_at": "2022-09-04T14:39:21.680436Z",
"structure_string": "Mg12 B2 Mo2\n1.0\n4.532924 0.000000 0.000000\n0.000000 5.941834 0.000000\n0.000000 0.000000 11.341388\nMg B Mo\n12 2 2\ndirect\n0.000000 0.242532 0.575242 Mg\n0.000000 0.757468 0.575242 Mg\n0.000000 0.500000 0.828085 Mg\n0.500000 0.764153 0.908926 Mg\n0.500000 0.235847 0.908926 Mg\n0.500000 0.500000 0.674796 Mg\n0.000000 0.742532 0.075242 Mg\n0.000000 0.257468 0.075242 Mg\n0.000000 0.000000 0.328085 Mg\n0.500000 0.264153 0.408926 Mg\n0.500000 0.735847 0.408926 Mg\n0.500000 0.000000 0.174796 Mg\n0.500000 0.000000 0.738440 B\n0.500000 0.500000 0.238440 B\n0.000000 0.000000 0.790343 Mo\n0.000000 0.500000 0.290343 Mo\n",
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"spacegroup": 38
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{
"id": "mp-1209380",
"created_at": "2022-09-04T14:40:33.429087Z",
"structure_string": "Rb6 Fe2 Cl10\n1.0\n8.985798 0.000000 0.000000\n0.000000 8.985798 0.000000\n-4.492899 -4.492899 7.331965\nRb Fe Cl\n6 2 10\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750000 0.750000 0.500000 Rb\n0.667693 0.167693 0.000000 Rb\n0.332307 0.832307 0.000000 Rb\n0.832307 0.667693 0.000000 Rb\n0.167693 0.332307 0.000000 Rb\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.295844 0.795844 0.307319 Cl\n0.704156 0.204156 0.692681 Cl\n0.011475 0.511475 0.307319 Cl\n0.511475 0.295844 0.307319 Cl\n0.204156 0.988525 0.692681 Cl\n0.988525 0.488525 0.692681 Cl\n0.488525 0.704156 0.692681 Cl\n0.795844 0.011475 0.307319 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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"elements": [
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"density": 2.746059808293991,
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"formula_full": "Rb6 Fe2 Cl10",
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"energy": -75.45431226,
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"updated_at": "2021-11-28T01:35:03.943000Z",
"spacegroup": 140
},
{
"id": "mp-759362",
"created_at": "2022-09-04T14:40:31.525978Z",
"structure_string": "Li4 Fe4 P16 O48\n1.0\n9.028938 0.000000 0.000000\n0.000000 7.167283 0.000000\n0.000000 6.759840 14.153937\nLi Fe P O\n4 4 16 48\ndirect\n0.476074 0.411763 0.117995 Li\n0.976074 0.588237 0.382005 Li\n0.023926 0.411763 0.617995 Li\n0.523926 0.588237 0.882005 Li\n0.241733 0.849771 0.158985 Fe\n0.741733 0.150229 0.341015 Fe\n0.258267 0.849771 0.658985 Fe\n0.758267 0.150229 0.841015 Fe\n0.743260 0.211478 0.040220 P\n0.671795 0.803797 0.057651 P\n0.921132 0.573239 0.181761 P\n0.989949 0.182050 0.177248 P\n0.421132 0.426761 0.318239 P\n0.489949 0.817950 0.322752 P\n0.171795 0.196203 0.442349 P\n0.243260 0.788522 0.459780 P\n0.756740 0.211478 0.540220 P\n0.828205 0.803797 0.557651 P\n0.510051 0.182050 0.677248 P\n0.578868 0.573239 0.681761 P\n0.010051 0.817950 0.822752 P\n0.078868 0.426761 0.818239 P\n0.328205 0.196203 0.942349 P\n0.256740 0.788522 0.959780 P\n0.337003 0.096050 0.049076 O\n0.224534 0.744399 0.061236 O\n0.643574 0.354614 0.058675 O\n0.835365 0.698498 0.083181 O\n0.905693 0.200822 0.084284 O\n0.683654 0.979107 0.096545 O\n0.549960 0.664278 0.111174 O\n0.021304 0.419548 0.155403 O\n0.137089 0.085018 0.177724 O\n0.022471 0.720062 0.200254 O\n0.310644 0.545774 0.242002 O\n0.394230 0.915405 0.236249 O\n0.810644 0.454226 0.257998 O\n0.894230 0.084595 0.263751 O\n0.522471 0.279938 0.299746 O\n0.521304 0.580452 0.344597 O\n0.637089 0.914982 0.322276 O\n0.049960 0.335722 0.388826 O\n0.183654 0.020893 0.403455 O\n0.335365 0.301502 0.416819 O\n0.405693 0.799178 0.415716 O\n0.143574 0.645386 0.441325 O\n0.724534 0.255601 0.438764 O\n0.837003 0.903950 0.450924 O\n0.162997 0.096050 0.549076 O\n0.275466 0.744399 0.561236 O\n0.856426 0.354614 0.558675 O\n0.594307 0.200822 0.584284 O\n0.664635 0.698498 0.583181 O\n0.816346 0.979107 0.596545 O\n0.950040 0.664278 0.611174 O\n0.362911 0.085018 0.677724 O\n0.478696 0.419548 0.655403 O\n0.477529 0.720062 0.700254 O\n0.105770 0.915405 0.736249 O\n0.189356 0.545774 0.742002 O\n0.605770 0.084595 0.763751 O\n0.689356 0.454226 0.757998 O\n0.977529 0.279938 0.799746 O\n0.862911 0.914982 0.822276 O\n0.978696 0.580452 0.844597 O\n0.450040 0.335722 0.888826 O\n0.316346 0.020893 0.903455 O\n0.094307 0.799178 0.915716 O\n0.164635 0.301502 0.916819 O\n0.356426 0.645386 0.941325 O\n0.775466 0.255601 0.938764 O\n0.662997 0.903950 0.950924 O\n",
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"elements": [
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"density_atomic": 0.07860750545189757,
"volume": 915.9430716709244,
"volume_molar": 7.661025146873715,
"formula_full": "Li4 Fe4 P16 O48",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -544.39292058,
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"updated_at": "2021-11-28T01:35:00.273000Z",
"spacegroup": 14
},
{
"id": "mp-6598",
"created_at": "2022-09-04T14:42:25.943818Z",
"structure_string": "K4 Cu2 P8 O24\n1.0\n6.187766 5.469800 0.000000\n-6.187766 5.469800 0.000000\n0.000000 1.291458 8.176476\nK Cu P O\n4 2 8 24\ndirect\n0.797948 0.540407 0.900428 K\n0.540407 0.797948 0.400428 K\n0.501263 0.226435 0.609939 K\n0.226435 0.501263 0.109939 K\n0.874783 0.187295 0.253600 Cu\n0.187295 0.874783 0.753600 Cu\n0.225470 0.074537 0.307529 P\n0.074537 0.225470 0.807529 P\n0.537407 0.162449 0.083608 P\n0.162449 0.537407 0.583608 P\n0.533383 0.853539 0.919069 P\n0.853539 0.533383 0.419069 P\n0.840978 0.984603 0.678562 P\n0.984603 0.840978 0.178562 P\n0.976300 0.877031 0.662913 O\n0.877031 0.976300 0.162913 O\n0.742908 0.014199 0.539718 O\n0.014199 0.742908 0.039718 O\n0.161812 0.911552 0.227497 O\n0.911552 0.161812 0.727497 O\n0.088413 0.178100 0.334399 O\n0.178100 0.088413 0.834399 O\n0.317059 0.024905 0.446330 O\n0.024905 0.317059 0.946330 O\n0.350730 0.180214 0.157612 O\n0.180214 0.350730 0.657612 O\n0.574680 0.264361 0.922106 O\n0.264361 0.574680 0.422106 O\n0.681171 0.515701 0.499162 O\n0.515701 0.681171 0.999162 O\n0.902582 0.425610 0.290159 O\n0.425610 0.902582 0.790159 O\n0.903817 0.723112 0.342814 O\n0.723112 0.903817 0.842814 O\n0.966745 0.520604 0.568216 O\n0.520604 0.966745 0.068216 O\n0.193341 0.643554 0.719240 O\n0.643554 0.193341 0.219240 O\n",
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"formula_full": "K4 Cu2 P8 O24",
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{
"id": "mp-555447",
"created_at": "2022-09-04T14:46:39.023700Z",
"structure_string": "Na4 Sc4 B8 O20\n1.0\n9.883854 0.000000 0.000000\n0.000000 5.999608 0.000000\n0.000000 2.320677 6.916769\nNa Sc B O\n4 4 8 20\ndirect\n0.581338 0.300873 0.220650 Na\n0.918662 0.800873 0.220650 Na\n0.081338 0.199127 0.779350 Na\n0.418662 0.699127 0.779350 Na\n0.827830 0.783212 0.754019 Sc\n0.172170 0.216788 0.245981 Sc\n0.672170 0.283212 0.754019 Sc\n0.327830 0.716788 0.245981 Sc\n0.619752 0.830314 0.090242 B\n0.119752 0.669686 0.909758 B\n0.380248 0.169686 0.909758 B\n0.904843 0.254165 0.445492 B\n0.595157 0.754165 0.445492 B\n0.880248 0.330314 0.090242 B\n0.095157 0.745835 0.554508 B\n0.404843 0.245835 0.554508 B\n0.330801 0.157111 0.730415 O\n0.499054 0.278732 0.920576 O\n0.704660 0.925345 0.934325 O\n0.830801 0.342889 0.269585 O\n0.331019 0.340608 0.386703 O\n0.958628 0.733097 0.552789 O\n0.168981 0.840608 0.386703 O\n0.000946 0.778732 0.920576 O\n0.669199 0.842889 0.269585 O\n0.795340 0.425345 0.934325 O\n0.668981 0.659392 0.613297 O\n0.041372 0.266903 0.447211 O\n0.541372 0.233097 0.552789 O\n0.500946 0.721268 0.079424 O\n0.458628 0.766903 0.447211 O\n0.204660 0.574655 0.065675 O\n0.295340 0.074655 0.065675 O\n0.999054 0.221268 0.079424 O\n0.169199 0.657111 0.730415 O\n0.831019 0.159392 0.613297 O\n",
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{
"id": "mp-1394190",
"created_at": "2022-09-04T14:39:29.636439Z",
"structure_string": "Ca4 Cr2 N6\n1.0\n3.995555 -5.328776 0.000000\n3.995555 5.328776 0.000000\n0.000000 0.000000 4.946906\nCa Cr N\n4 2 6\ndirect\n0.886224 0.113776 0.000000 Ca\n0.397794 0.194141 0.000000 Ca\n0.100085 0.899915 0.500000 Ca\n0.805859 0.602206 0.000000 Ca\n0.299616 0.700384 0.000000 Cr\n0.714661 0.285339 0.500000 Cr\n0.193849 0.441120 0.000000 N\n0.875670 0.124330 0.500000 N\n0.129127 0.870873 0.000000 N\n0.448438 0.175280 0.500000 N\n0.824720 0.551562 0.500000 N\n0.558880 0.806151 0.000000 N\n",
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"formula_full": "Ca4 Cr2 N6",
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{
"id": "mp-770399",
"created_at": "2022-09-04T14:47:57.773271Z",
"structure_string": "Li12 Ti4 O14\n1.0\n10.088784 0.000000 0.000000\n0.000000 10.088784 0.000000\n0.000000 0.000000 2.963241\nLi Ti O\n12 4 14\ndirect\n0.300160 0.107907 0.031752 Li\n0.085076 0.085076 0.535251 Li\n0.607907 0.199840 0.531752 Li\n0.107907 0.300160 0.031752 Li\n0.585076 0.414924 0.035251 Li\n0.800160 0.392093 0.531752 Li\n0.199840 0.607907 0.531752 Li\n0.414924 0.585076 0.035251 Li\n0.892093 0.699840 0.031752 Li\n0.392093 0.800160 0.531752 Li\n0.914924 0.914924 0.535251 Li\n0.699840 0.892093 0.031752 Li\n0.847102 0.152898 0.048147 Ti\n0.347102 0.347102 0.548147 Ti\n0.652898 0.652898 0.548147 Ti\n0.152898 0.847102 0.048147 Ti\n0.000000 0.000000 0.035221 O\n0.755478 0.053187 0.530117 O\n0.446813 0.255478 0.030117 O\n0.218311 0.218311 0.531779 O\n0.718311 0.281689 0.031779 O\n0.946813 0.244522 0.530117 O\n0.255478 0.446813 0.030117 O\n0.500000 0.500000 0.535221 O\n0.744522 0.553187 0.030117 O\n0.053187 0.755478 0.530117 O\n0.281689 0.718311 0.031779 O\n0.781689 0.781689 0.531779 O\n0.553187 0.744522 0.030117 O\n0.244522 0.946813 0.530117 O\n",
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"volume": 301.609225818404,
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{
"id": "mp-757769",
"created_at": "2022-09-04T14:44:13.616380Z",
"structure_string": "K8 Li9 Mn4 O16\n1.0\n5.620446 0.000000 0.000000\n0.056233 8.753423 0.000000\n2.116049 0.174344 10.460336\nK Li Mn O\n8 9 4 16\ndirect\n0.864433 0.010514 0.850698 K\n0.879476 0.279636 0.396794 K\n0.670270 0.470432 0.644683 K\n0.382498 0.219035 0.900848 K\n0.604598 0.782530 0.102059 K\n0.342139 0.508467 0.344726 K\n0.128061 0.715484 0.599590 K\n0.153462 0.998658 0.151885 K\n0.697251 0.509339 0.927502 Li\n0.799310 0.009805 0.574822 Li\n0.901941 0.552325 0.202892 Li\n0.585228 0.731882 0.797014 Li\n0.603976 0.049203 0.298351 Li\n0.389474 0.955674 0.699361 Li\n0.106244 0.457848 0.796134 Li\n0.197671 0.987388 0.429067 Li\n0.306191 0.489174 0.069143 Li\n0.807036 0.294840 0.077419 Mn\n0.694178 0.792678 0.430227 Mn\n0.299383 0.207159 0.573599 Mn\n0.152851 0.706252 0.934220 Mn\n0.900930 0.670646 0.839431 O\n0.872675 0.308093 0.903889 O\n0.868045 0.973497 0.387435 O\n0.797700 0.598196 0.399401 O\n0.633519 0.798540 0.608431 O\n0.552078 0.158120 0.646907 O\n0.702821 0.097495 0.107066 O\n0.377614 0.531604 0.876149 O\n0.635720 0.476015 0.116485 O\n0.330027 0.892082 0.880515 O\n0.446996 0.845624 0.353888 O\n0.365292 0.195517 0.401649 O\n0.197934 0.403513 0.604993 O\n0.127215 0.024952 0.614053 O\n0.146535 0.690602 0.108332 O\n0.058354 0.341986 0.150245 O\n",
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"formula_full": "K8 Li9 Mn4 O16",
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{
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{
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"structure_string": "Rb2 C2 N2 O2\n1.0\n-3.192872 3.205808 3.766085\n3.192872 -3.205808 3.766085\n3.192872 3.205808 -3.766085\nRb C N O\n2 2 2 2\ndirect\n0.248043 0.000000 0.248043 Rb\n0.748043 0.500000 0.248043 Rb\n0.001385 0.247742 0.749127 C\n0.501385 0.752258 0.753643 C\n0.134712 0.116425 0.751137 N\n0.634713 0.883575 0.018288 N\n0.865859 0.384735 0.750594 O\n0.365859 0.615265 0.481125 O\n",
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{
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}