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{
"id": "mp-753512",
"created_at": "2022-09-04T14:46:56.146330Z",
"structure_string": "Ti3 W3 O12\n1.0\n3.123681 0.000000 0.000000\n0.000000 4.713966 0.000000\n0.000000 0.011540 14.182445\nTi W O\n3 3 12\ndirect\n0.000000 0.997665 0.341073 Ti\n0.000000 0.002335 0.658927 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 W\n0.500000 0.500171 0.174585 W\n0.500000 0.499829 0.825415 W\n0.500000 0.812208 0.403266 O\n0.500000 0.792244 0.068461 O\n0.500000 0.807500 0.723901 O\n0.000000 0.686923 0.563611 O\n0.000000 0.704854 0.895115 O\n0.000000 0.710785 0.241959 O\n0.000000 0.313077 0.436389 O\n0.000000 0.295146 0.104885 O\n0.000000 0.289215 0.758041 O\n0.500000 0.187792 0.596734 O\n0.500000 0.192500 0.276099 O\n0.500000 0.207756 0.931539 O\n",
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{
"id": "mp-1190160",
"created_at": "2022-09-04T14:46:56.147025Z",
"structure_string": "K4 Se4 O14\n1.0\n3.893165 6.622382 0.000000\n-3.893165 6.622382 0.000000\n0.000000 0.429054 7.670279\nK Se O\n4 4 14\ndirect\n0.794995 0.495975 0.635739 K\n0.504025 0.205005 0.864261 K\n0.205005 0.504025 0.364261 K\n0.495975 0.794995 0.135739 K\n0.285230 0.925109 0.631172 Se\n0.074891 0.714770 0.868828 Se\n0.714770 0.074891 0.368828 Se\n0.925109 0.285230 0.131172 Se\n0.352920 0.759335 0.477276 O\n0.240665 0.647080 0.022724 O\n0.647080 0.240665 0.522724 O\n0.759335 0.352920 0.977276 O\n0.462035 0.857917 0.773542 O\n0.142083 0.537965 0.726458 O\n0.537965 0.142083 0.226458 O\n0.857917 0.462035 0.273542 O\n0.185185 0.159101 0.564174 O\n0.840899 0.814815 0.935826 O\n0.814815 0.840899 0.435826 O\n0.159101 0.185185 0.064174 O\n0.068185 0.931815 0.750000 O\n0.931815 0.068185 0.250000 O\n",
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"volume": 395.51066243432723,
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"formula_full": "K4 Se4 O14",
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"updated_at": "2021-11-28T01:37:51.329000Z",
"spacegroup": 15
},
{
"id": "mp-768653",
"created_at": "2022-09-04T14:46:56.149798Z",
"structure_string": "Li6 Fe4 P4 C4 O28\n1.0\n8.262491 0.000000 0.000000\n-1.892626 8.060272 0.000000\n-2.803261 -3.426896 8.341495\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.931136 0.192332 0.894360 Li\n0.439623 0.693485 0.896230 Li\n0.716980 0.753234 0.718819 Li\n0.283020 0.246766 0.281181 Li\n0.068864 0.807668 0.105640 Li\n0.560377 0.306515 0.103770 Li\n0.065603 0.808138 0.666172 Fe\n0.557011 0.305427 0.671000 Fe\n0.934397 0.191862 0.333828 Fe\n0.442989 0.694573 0.329000 Fe\n0.307241 0.547557 0.576063 P\n0.799750 0.050323 0.579526 P\n0.692759 0.452443 0.423937 P\n0.200250 0.949677 0.420474 P\n0.752762 0.505221 0.959138 C\n0.243493 0.006280 0.960222 C\n0.756507 0.993720 0.039778 C\n0.247238 0.494779 0.040862 C\n0.107668 0.863688 0.925702 O\n0.620431 0.363667 0.929605 O\n0.661307 0.875178 0.900084 O\n0.768213 0.529959 0.831521 O\n0.135333 0.384503 0.904740 O\n0.277749 0.021163 0.837294 O\n0.900327 0.967711 0.692445 O\n0.731411 0.171920 0.689032 O\n0.223791 0.658385 0.676304 O\n0.419892 0.481773 0.696901 O\n0.831695 0.608529 0.579903 O\n0.928860 0.164044 0.527370 O\n0.442266 0.669915 0.531587 O\n0.352184 0.094780 0.574536 O\n0.647816 0.905220 0.425464 O\n0.557734 0.330085 0.468413 O\n0.071140 0.835956 0.472630 O\n0.168305 0.391471 0.420097 O\n0.580108 0.518227 0.303099 O\n0.776209 0.341615 0.323696 O\n0.268589 0.828080 0.310968 O\n0.099673 0.032289 0.307555 O\n0.722251 0.978837 0.162706 O\n0.864667 0.615497 0.095260 O\n0.231787 0.470041 0.168479 O\n0.338693 0.124822 0.099916 O\n0.379569 0.636333 0.070395 O\n0.892332 0.136312 0.074298 O\n",
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"elements": [
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],
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"density": 2.645219962162447,
"density_atomic": 0.08280436685576936,
"volume": 555.5262572096458,
"volume_molar": 7.272733297374896,
"formula_full": "Li6 Fe4 P4 C4 O28",
"formula_reduced": "Li3Fe2P2(CO7)2",
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"energy": -342.69934328,
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},
{
"id": "mp-743603",
"created_at": "2022-09-04T14:46:56.152266Z",
"structure_string": "Li3 Ti3 Fe1 P6 O24\n1.0\n7.488635 -0.038550 4.368364\n2.467761 7.142317 4.388311\n-0.049811 -0.009990 8.714659\nLi Ti Fe P O\n3 3 1 6 24\ndirect\n0.269270 0.873588 0.663578 Li\n0.787055 0.200557 0.934966 Li\n0.943523 0.780112 0.199011 Li\n0.139690 0.145515 0.139259 Ti\n0.362894 0.367481 0.368514 Ti\n0.852158 0.856295 0.856121 Ti\n0.641183 0.635447 0.641437 Fe\n0.041702 0.751636 0.463354 P\n0.454955 0.038337 0.751224 P\n0.745878 0.461904 0.043898 P\n0.243068 0.541572 0.972855 P\n0.533343 0.978311 0.248577 P\n0.966891 0.250255 0.535612 P\n0.141280 0.283340 0.503645 O\n0.281409 0.513214 0.140752 O\n0.070411 0.913723 0.274746 O\n0.509898 0.150457 0.275873 O\n0.008545 0.799237 0.629435 O\n0.219765 0.579994 0.450958 O\n0.274906 0.075040 0.917850 O\n0.447071 0.219876 0.580925 O\n0.189962 0.379003 0.011156 O\n0.577696 0.452152 0.227015 O\n0.072042 0.729615 0.951461 O\n0.374000 0.016906 0.190367 O\n0.631945 0.987009 0.796158 O\n0.909087 0.274692 0.070027 O\n0.400414 0.575823 0.782101 O\n0.800163 0.629177 0.995637 O\n0.539201 0.801962 0.423213 O\n0.729181 0.946676 0.084686 O\n0.785684 0.415724 0.560038 O\n0.002413 0.194293 0.376881 O\n0.469908 0.878088 0.712959 O\n0.943339 0.081441 0.727401 O\n0.702388 0.481215 0.882344 O\n0.872682 0.715334 0.486966 O\n",
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"elements": [
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"formula_full": "Li3 Ti3 Fe1 P6 O24",
"formula_reduced": "Li3Ti3Fe(PO4)6",
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"energy": -294.75782618999995,
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{
"id": "mp-684059",
"created_at": "2022-09-04T14:46:56.152756Z",
"structure_string": "Li2 Ti2 P10 O30\n1.0\n9.623925 0.000000 0.000000\n0.000000 5.250541 0.000000\n0.000000 4.107922 12.477003\nLi Ti P O\n2 2 10 30\ndirect\n0.583878 0.052605 0.570740 Li\n0.416122 0.052605 0.070740 Li\n0.992066 0.010114 0.992916 Ti\n0.007934 0.010114 0.492916 Ti\n0.016410 0.014735 0.744092 P\n0.813617 0.420482 0.085118 P\n0.485224 0.513239 0.862887 P\n0.186383 0.420482 0.585118 P\n0.983590 0.014735 0.244092 P\n0.485113 0.475257 0.645401 P\n0.820236 0.600031 0.407214 P\n0.179764 0.600031 0.907214 P\n0.514776 0.513239 0.362887 P\n0.514887 0.475257 0.145401 P\n0.938930 0.050667 0.839855 O\n0.584907 0.483876 0.254591 O\n0.415093 0.483876 0.754591 O\n0.121866 0.740615 0.985092 O\n0.888100 0.277320 0.200668 O\n0.594741 0.268603 0.659573 O\n0.115179 0.758416 0.789356 O\n0.597240 0.712416 0.841935 O\n0.405259 0.268603 0.159573 O\n0.866434 0.276300 0.007465 O\n0.500983 0.748301 0.570180 O\n0.133636 0.308184 0.935494 O\n0.853141 0.715668 0.053089 O\n0.499017 0.748301 0.070180 O\n0.402760 0.712416 0.341935 O\n0.339963 0.348393 0.604491 O\n0.884821 0.758416 0.289356 O\n0.111900 0.277320 0.700668 O\n0.058047 0.976084 0.148149 O\n0.335030 0.656689 0.896060 O\n0.878134 0.740615 0.485092 O\n0.146859 0.715668 0.553089 O\n0.660037 0.348393 0.104491 O\n0.061070 0.050667 0.339855 O\n0.941953 0.976084 0.648149 O\n0.512070 0.241481 0.441763 O\n0.487930 0.241481 0.941763 O\n0.664970 0.656689 0.396060 O\n0.133566 0.276300 0.507465 O\n0.866364 0.308184 0.435494 O\n",
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"formula_full": "Li2 Ti2 P10 O30",
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{
"id": "mp-1095966",
"created_at": "2022-09-04T14:46:56.155750Z",
"structure_string": "In1 Cu1 Ni2\n1.0\n-4.727772 5.361188 6.907546\n4.727772 -5.361188 6.907546\n4.727772 5.361188 -6.907546\nIn Cu Ni\n1 1 2\ndirect\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.000000 0.243647 0.243647 Ni\n0.000000 0.756353 0.756353 Ni\n",
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"formula_full": "In1 Cu1 Ni2",
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{
"id": "mp-1193724",
"created_at": "2022-09-04T14:46:56.159006Z",
"structure_string": "K2 Zn4 P4 H2 O16\n1.0\n5.289266 0.000000 0.000000\n-2.632379 8.529258 0.000000\n-1.927080 -1.771010 9.198512\nK Zn P H O\n2 4 4 2 16\ndirect\n0.404126 0.695006 0.679263 K\n0.595874 0.304994 0.320737 K\n0.220684 0.613988 0.236869 Zn\n0.779316 0.386012 0.763131 Zn\n0.684507 0.885424 0.108908 Zn\n0.315493 0.114576 0.891092 Zn\n0.087190 0.755471 0.945546 P\n0.912810 0.244529 0.054454 P\n0.845893 0.749348 0.395502 P\n0.154107 0.250652 0.604498 P\n0.966900 0.916330 0.608474 H\n0.033100 0.083670 0.391526 H\n0.966061 0.404173 0.153742 O\n0.033939 0.595827 0.846258 O\n0.283524 0.763432 0.097891 O\n0.716476 0.236568 0.902109 O\n0.743333 0.112671 0.122371 O\n0.256667 0.887329 0.877629 O\n0.818041 0.778153 0.965522 O\n0.181959 0.221847 0.034478 O\n0.584500 0.606982 0.329253 O\n0.415500 0.393018 0.670747 O\n0.852248 0.892891 0.317401 O\n0.147752 0.107109 0.682599 O\n0.100496 0.697913 0.402032 O\n0.899504 0.302087 0.597968 O\n0.843160 0.804732 0.560538 O\n0.156840 0.195268 0.439462 O\n",
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{
"id": "mp-779897",
"created_at": "2022-09-04T14:46:56.163123Z",
"structure_string": "Fe6 O7 F5\n1.0\n3.247009 3.484210 0.000000\n-3.247009 3.484210 0.000000\n0.000000 0.040744 9.113979\nFe O F\n6 7 5\ndirect\n0.012319 0.001348 0.672665 Fe\n0.973888 0.026112 0.000000 Fe\n0.998652 0.987681 0.327335 Fe\n0.472484 0.453976 0.825238 Fe\n0.502650 0.497350 0.500000 Fe\n0.546024 0.527516 0.174762 Fe\n0.816922 0.819442 0.166196 O\n0.692784 0.295161 0.656052 O\n0.679150 0.320850 0.000000 O\n0.704839 0.307216 0.343948 O\n0.304434 0.684779 0.658297 O\n0.315221 0.695566 0.341703 O\n0.180558 0.183078 0.833804 O\n0.797818 0.802936 0.832814 F\n0.815376 0.805109 0.501770 F\n0.294930 0.705070 0.000000 F\n0.194891 0.184624 0.498230 F\n0.197064 0.202182 0.167186 F\n",
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{
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{
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}