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{
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{
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"updated_at": "2022-09-04T14:37:37.535928Z",
"structure_string": "Ta4 Te16 Ir4\n1.0\n3.842058 0.000000 0.000000\n0.000000 12.618295 0.000000\n0.000000 0.000000 13.471993\nTa Te Ir\n4 16 4\ndirect\n0.000000 0.553611 0.003880 Ta\n0.500000 0.446388 0.503880 Ta\n0.000000 0.771385 0.491445 Ta\n0.500000 0.228615 0.991445 Ta\n0.500000 0.085307 0.137254 Te\n0.000000 0.914693 0.637254 Te\n0.500000 0.155825 0.595322 Te\n0.000000 0.844175 0.095322 Te\n0.500000 0.307282 0.354501 Te\n0.000000 0.692717 0.854501 Te\n0.500000 0.434563 0.891567 Te\n0.000000 0.565437 0.391567 Te\n0.000000 0.064960 0.395875 Te\n0.500000 0.935039 0.895875 Te\n0.000000 0.177775 0.849311 Te\n0.500000 0.822225 0.349311 Te\n0.000000 0.347207 0.105964 Te\n0.500000 0.652792 0.605964 Te\n0.000000 0.395774 0.646134 Te\n0.500000 0.604225 0.146135 Te\n0.000000 0.034250 -0.000185 Ir\n0.500000 0.965749 0.499815 Ir\n0.000000 0.255205 0.491989 Ir\n0.500000 0.744795 0.991989 Ir\n",
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{
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"created_at": "2022-09-04T14:37:34.790532Z",
"updated_at": "2022-09-04T14:37:34.790553Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n4.967746 0.006616 0.003047\n0.818400 6.401027 0.047124\n0.822961 0.630702 6.369763\nLi Cr Fe O\n6 3 3 12\ndirect\n0.498300 0.163906 0.834461 Li\n0.499393 0.496765 0.500436 Li\n0.000581 -0.000462 0.003198 Li\n0.993052 0.338237 0.663922 Li\n0.506936 0.836139 0.161767 Li\n0.001712 0.665536 0.336089 Li\n0.750007 0.413742 0.086280 Cr\n0.250007 0.583910 0.916069 Cr\n0.250017 0.921055 0.578940 Cr\n0.750128 0.081299 0.418720 Fe\n0.249826 0.246485 0.253501 Fe\n0.750039 0.753824 0.746175 Fe\n0.120967 0.637990 0.633956 O\n0.877041 0.032998 0.695446 O\n0.623128 0.471016 0.802558 O\n0.879912 0.357899 0.366618 O\n0.876890 0.697471 0.028983 O\n0.619869 0.133492 0.142268 O\n0.384045 0.198828 0.529957 O\n0.379106 0.866030 0.861976 O\n0.623060 0.804642 0.467021 O\n0.121743 0.300866 0.971436 O\n0.378201 0.528464 0.199111 O\n0.116047 0.969877 0.301106 O\n",
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{
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"structure_string": "Nb6 Se18\n1.0\n0.000000 10.164244 0.167821\n3.520962 0.000000 0.000000\n0.000000 -5.027455 -15.026110\nNb Se\n6 18\ndirect\n0.705645 0.250000 0.538678 Nb\n0.294355 0.749999 0.461322 Nb\n0.318939 0.250000 0.207170 Nb\n0.681061 0.749999 0.792830 Nb\n0.346010 0.250000 0.882539 Nb\n0.653990 0.749999 0.117461 Nb\n0.818526 0.250000 0.723824 Se\n0.181474 0.749999 0.276176 Se\n0.832448 0.250000 0.911681 Se\n0.167552 0.749999 0.088319 Se\n0.803861 0.250000 0.237376 Se\n0.196139 0.749999 0.762624 Se\n0.831752 0.250000 0.084678 Se\n0.168248 0.749999 0.915322 Se\n0.915347 0.749999 0.575541 Se\n0.556077 0.749999 0.932575 Se\n0.528091 0.749999 0.248454 Se\n0.084653 0.250000 0.424459 Se\n0.555979 0.749999 0.594096 Se\n0.444021 0.250000 0.405904 Se\n0.752864 0.749999 0.423869 Se\n0.247136 0.250000 0.576131 Se\n0.443923 0.250000 0.067425 Se\n0.471909 0.250000 0.751546 Se\n",
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{
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"structure_string": "Na4 Li2 Be4 F14\n1.0\n7.600023 0.000000 0.000000\n-0.000000 7.600023 -0.000000\n0.000000 0.000000 4.831777\nNa Li Be F\n4 2 4 14\ndirect\n0.834859 0.665140 0.492705 Na\n0.334859 0.834859 0.507296 Na\n0.665140 0.165141 0.507296 Na\n0.165141 0.334859 0.492705 Na\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.858311 0.358312 0.931799 Be\n0.358312 0.141688 0.068202 Be\n0.141688 0.641688 0.931799 Be\n0.641688 0.858311 0.068202 Be\n0.182815 0.083711 0.207304 F\n0.083711 0.817184 0.792697 F\n0.641929 0.858071 0.750831 F\n0.141929 0.641929 0.249170 F\n0.858071 0.358071 0.249170 F\n0.358071 0.141929 0.750831 F\n0.416289 0.317185 0.207304 F\n0.000000 0.500000 0.819548 F\n0.682815 0.416289 0.792697 F\n0.317185 0.583710 0.792697 F\n0.817184 0.916289 0.207304 F\n0.583710 0.682815 0.207304 F\n0.500000 0.000000 0.180452 F\n0.916289 0.182815 0.792697 F\n",
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"structure_string": "Tm4 Se4 O12 F4\n1.0\n0.000000 6.549535 0.020355\n6.832595 0.000000 0.000000\n0.000000 -1.051965 -7.000321\nTm Se O F\n4 4 12 4\ndirect\n0.864015 0.858424 0.175138 Tm\n0.135987 0.141577 0.824862 Tm\n0.864015 0.641577 0.675138 Tm\n0.135986 0.358423 0.324862 Tm\n0.356562 0.882153 0.291985 Se\n0.356562 0.617848 0.791985 Se\n0.643440 0.117848 0.708016 Se\n0.643440 0.382153 0.208016 Se\n0.176435 0.806930 0.782336 O\n0.481409 0.311942 0.363621 O\n0.481409 0.188059 0.863621 O\n0.826107 0.966463 0.852978 O\n0.518593 0.688059 0.636379 O\n0.176435 0.693071 0.282336 O\n0.823567 0.306930 0.717665 O\n0.518593 0.811942 0.136379 O\n0.823566 0.193070 0.217665 O\n0.826106 0.533538 0.352978 O\n0.173895 0.466462 0.647022 O\n0.173895 0.033538 0.147022 O\n0.166229 0.113457 0.524874 F\n0.833773 0.613457 0.975126 F\n0.166229 0.386543 0.024874 F\n0.833772 0.886544 0.475126 F\n",
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{
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"created_at": "2022-09-04T14:37:35.092845Z",
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{
"id": "jvasp-45763",
"created_at": "2022-09-04T14:37:59.866550Z",
"updated_at": "2022-09-04T14:37:59.866573Z",
"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n0.000000 5.070907 0.010006\n6.905600 0.000000 0.000000\n0.000000 -0.180423 -9.303390\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.234786 0.490233 0.211985 Na\n0.234786 0.009767 0.211985 Na\n0.765215 0.509767 0.788014 Na\n0.765215 0.990233 0.788014 Na\n0.778119 0.750000 0.369795 Tm\n0.221883 0.250000 0.630205 Tm\n0.696120 0.250000 0.415624 P\n0.303881 0.750000 0.584376 P\n0.727469 0.750000 0.079991 C\n0.272532 0.250000 0.920008 C\n0.470755 0.250000 0.829859 O\n0.194662 0.933759 0.655429 O\n0.194662 0.566241 0.655429 O\n0.776327 0.250000 0.579640 O\n0.611574 0.750000 0.592100 O\n0.388427 0.250000 0.407899 O\n0.960390 0.750000 0.143769 O\n0.805339 0.433759 0.344570 O\n0.805339 0.066241 0.344570 O\n0.529246 0.750000 0.170140 O\n0.039611 0.250000 0.856231 O\n0.307385 0.250000 0.054274 O\n0.223675 0.750000 0.420360 O\n0.692616 0.750000 0.945726 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Tm",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Tm",
"density": 3.7708974368324992,
"density_atomic": 0.07367150972657119,
"volume": 325.77043811203305,
"volume_molar": 8.17431430732305,
"formula_full": "Na4 Tm2 P2 C2 O14",
"formula_reduced": "Na2TmPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.4171976875000003,
"spacegroup": 11
}
]
}